1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

C157H139N19O10 — CID 159796653

About 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (PubChem CID 159796653) has the molecular formula C157H139N19O10 and a molecular weight of 2451.96 g/mol. Its IUPAC name is 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
• PubChem CID: 159796653
• Molecular Formula: C157H139N19O10
• Molecular Weight: 2451.96 g/mol
• Exact Mass: 2450.10
• IUPAC Name: 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
• SMILES: C=CC(=O)Cc1ccc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2c1.C=CC(=O)N1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.C=CC(=O)N1Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2C1.C=CC(=O)NC1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21
• InChI: InChI=1S/C33H27N3O2.C32H30N4O2.2C31H28N4O2.C30H26N4O2/c1-3-30(37)17-23-8-9-26-19-27(11-10-25(26)15-23)32(38)18-24-7-6-22(2)29(16-24)20-33-35-14-12-31(36-33)28-5-4-13-34-21-28;1-3-32(38)36-29-8-4-6-23-18-24(11-12-27(23)29)30(37)17-22-10-9-21(2)26(16-22)19-31-34-15-13-28(35-31)25-7-5-14-33-20-25;1-3-31(37)35-15-5-7-23-18-24(10-11-28(23)35)29(36)17-22-9-8-21(2)26(16-22)19-30-33-14-12-27(34-30)25-6-4-13-32-20-25;1-3-31(37)35-14-11-23-17-24(8-9-26(23)20-35)29(36)16-22-7-6-21(2)27(15-22)18-30-33-13-10-28(34-30)25-5-4-12-32-19-25;1-3-30(36)34-18-24-9-8-22(15-26(24)19-34)28(35)14-21-7-6-20(2)25(13-21)16-29-32-12-10-27(33-29)23-5-4-11-31-17-23/h3-16,19,21H,1,17-18,20H2,2H3;3,5,7,9-16,18,20,29H,1,4,6,8,17,19H2,2H3,(H,36,38);3-4,6,8-14,16,18,20H,1,5,7,15,17,19H2,2H3;3-10,12-13,15,17,19H,1,11,14,16,18,20H2,2H3;3-13,15,17H,1,14,16,18-19H2,2H3
• InChIKey: NJGHUGRTAUIABE-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 385.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.96
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?

The IUPAC name of 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (CID 159796653) is 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.

What is the SMILES notation for 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?

The canonical SMILES for 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is C=CC(=O)Cc1ccc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2c1.C=CC(=O)N1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.C=CC(=O)N1Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2C1.C=CC(=O)NC1CCCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc21.

What is the InChIKey of 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?

The InChIKey is NJGHUGRTAUIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2.C32H30N4O2.2C31H28N4O2.C30H26N4O2/c1-3-30(37)17-23-8-9-26-19-27(11-10-25(26)15-23)32(38)18-24-7-6-22(2)29(16-24)20-33-35-14-12-31(36-33)28-5-4-13-34-21-28;1-3-32(38)36-29-8-4-6-23-18-24(11-12-27(23)29)30(37)17-22-10-9-21(2)26(16-22)19-31-34-15-13-28(35-31)25-7-5-14-33-20-25;1-3-31(37)35-15-5-7-23-18-24(10-11-28(23)35)29(36)17-22-9-8-21(2)26(16-22)19-30-33-14-12-27(34-30)25-6-4-13-32-20-25;1-3-31(37)35-14-11-23-17-24(8-9-26(23)20-35)29(36)16-22-7-6-21(2)27(15-22)18-30-33-13-10-28(34-30)25-5-4-12-32-19-25;1-3-30(36)34-18-24-9-8-22(15-26(24)19-34)28(35)14-21-7-6-20(2)25(13-21)16-29-32-12-10-27(33-29)23-5-4-11-31-17-23/h3-16,19,21H,1,17-18,20H2,2H3;3,5,7,9-16,18,20,29H,1,4,6,8,17,19H2,2H3,(H,36,38);3-4,6,8-14,16,18,20H,1,5,7,15,17,19H2,2H3;3-10,12-13,15,17,19H,1,11,14,16,18,20H2,2H3;3-13,15,17H,1,14,16,18-19H2,2H3.

What are the key properties of 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?

1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide has a molecular weight of 2451.96 g/mol, XLogP of 27.01, 38 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]naphthalen-2-yl]but-3-en-2-one;N-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is sourced from PubChem (CID 159796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).