N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide

C35H46FN7O4S — CID 166465830

About N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide

N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (PubChem CID 166465830) has the molecular formula C35H46FN7O4S and a molecular weight of 679.86 g/mol. Its IUPAC name is N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
• PubChem CID: 166465830
• Molecular Formula: C35H46FN7O4S
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.33
• IUPAC Name: N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CC(C3CCCC(C)S3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2c1C(C)C
• InChI: InChI=1S/C35H46FN7O4S/c1-7-33(44)39-27-16-28(43-18-25(22(43)5)30-10-8-9-21(4)48(30,45)46)24-17-38-32(15-23(24)34(27)20(2)3)40-31-11-13-37-35(41-31)42-14-12-29(47-6)26(36)19-42/h7,11,13,15-17,20-22,25-26,29-30H,1,8-10,12,14,18-19H2,2-6H3,(H,39,44)(H,37,38,40,41)/t21?,22?,25?,26-,29+,30?/m0/s1
• InChIKey: GYWHZRGHPXQTAM-YPNMBMRNSA-N
• XLogP: 5.76
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (CID 166465830) is N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc(N2CC(C3CCCC(C)S3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2c1C(C)C.

What is the InChIKey of N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

The InChIKey is GYWHZRGHPXQTAM-YPNMBMRNSA-N. The full InChI is InChI=1S/C35H46FN7O4S/c1-7-33(44)39-27-16-28(43-18-25(22(43)5)30-10-8-9-21(4)48(30,45)46)24-17-38-32(15-23(24)34(27)20(2)3)40-31-11-13-37-35(41-31)42-14-12-29(47-6)26(36)19-42/h7,11,13,15-17,20-22,25-26,29-30H,1,8-10,12,14,18-19H2,2-6H3,(H,39,44)(H,37,38,40,41)/t21?,22?,25?,26-,29+,30?/m0/s1.

What are the key properties of N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide has a molecular weight of 679.86 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[2-methyl-3-(6-methyl-1,1-dioxothian-2-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 166465830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).