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

C39H54FN9O4S — CID 166465536

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

N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (PubChem CID 166465536) has the molecular formula C39H54FN9O4S and a molecular weight of 763.99 g/mol. Its IUPAC name is N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
• PubChem CID: 166465536
• Molecular Formula: C39H54FN9O4S
• Molecular Weight: 763.99 g/mol
• Exact Mass: 763.40
• IUPAC Name: N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(C6CCOCC6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C
• InChI: InChI=1S/C39H54FN9O4S/c1-6-37(50)43-32-20-34(49-22-27(26(49)4)24-54(5,51)52)30-21-42-36(19-29(30)38(32)25(2)3)44-35-7-11-41-39(45-35)48-12-8-33(31(40)23-48)47-15-13-46(14-16-47)28-9-17-53-18-10-28/h6-7,11,19-21,25-28,31,33H,1,8-10,12-18,22-24H2,2-5H3,(H,43,50)(H,41,42,44,45)/t26-,27-,31+,33-/m1/s1
• InChIKey: AVYQUOSTJVXHOT-ZHKAHTIDSA-N
• XLogP: 4.60
• TPSA: 136.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (CID 166465536) is N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)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-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(C6CCOCC6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C.

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

The InChIKey is AVYQUOSTJVXHOT-ZHKAHTIDSA-N. The full InChI is InChI=1S/C39H54FN9O4S/c1-6-37(50)43-32-20-34(49-22-27(26(49)4)24-54(5,51)52)30-21-42-36(19-29(30)38(32)25(2)3)44-35-7-11-41-39(45-35)48-12-8-33(31(40)23-48)47-15-13-46(14-16-47)28-9-17-53-18-10-28/h6-7,11,19-21,25-28,31,33H,1,8-10,12-18,22-24H2,2-5H3,(H,43,50)(H,41,42,44,45)/t26-,27-,31+,33-/m1/s1.

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

N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide has a molecular weight of 763.99 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 166465536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).