bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C112H108N22O6 — CID 161032732

About bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161032732) has the molecular formula C112H108N22O6 and a molecular weight of 1858.24 g/mol. Its IUPAC name is bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161032732
• Molecular Formula: C112H108N22O6
• Molecular Weight: 1858.24 g/mol
• Exact Mass: 1856.88
• IUPAC Name: bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C)c1=O
• InChI: InChI=1S/C28H28N6O.C28H26N6O.2C28H27N5O2/c2*1-3-5-22-16-23-17-31-28(32-24-9-7-20(8-10-24)21-11-14-29-15-12-21)33-26(23)34(27(22)35)18-25-19(2)6-4-13-30-25;2*1-3-6-21-15-23-16-30-28(31-24-11-9-20(10-12-24)25-17-29-13-14-35-25)32-26(23)33(27(21)34)18-22-8-5-4-7-19(22)2/h4,6-10,13,16-17,21,29H,11-12,14-15,18H2,1-2H3,(H,31,32,33);4,6-11,13,16-17,29H,12,14-15,18H2,1-2H3,(H,31,32,33);2*4-5,7-12,15-16,25,29H,13-14,17-18H2,1-2H3,(H,30,31,32)
• InChIKey: TZVKBKQKANDEHY-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 331.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.24
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 161032732) is bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C)c1=O.

What is the InChIKey of bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is TZVKBKQKANDEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C28H26N6O.2C28H27N5O2/c2*1-3-5-22-16-23-17-31-28(32-24-9-7-20(8-10-24)21-11-14-29-15-12-21)33-26(23)34(27(22)35)18-25-19(2)6-4-13-30-25;2*1-3-6-21-15-23-16-30-28(31-24-11-9-20(10-12-24)25-17-29-13-14-35-25)32-26(23)33(27(21)34)18-22-8-5-4-7-19(22)2/h4,6-10,13,16-17,21,29H,11-12,14-15,18H2,1-2H3,(H,31,32,33);4,6-11,13,16-17,29H,12,14-15,18H2,1-2H3,(H,31,32,33);2*4-5,7-12,15-16,25,29H,13-14,17-18H2,1-2H3,(H,30,31,32).

What are the key properties of bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1858.24 g/mol, XLogP of 16.01, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-[(2-methylphenyl)methyl]-2-(4-morpholin-2-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one);8-[(3-methyl-2-pyridinyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(3-methyl-2-pyridinyl)methyl]-6-prop-1-ynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161032732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).