N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

C40H47F2N5O5 — CID 175815595

About N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (PubChem CID 175815595) has the molecular formula C40H47F2N5O5 and a molecular weight of 715.84 g/mol. Its IUPAC name is N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• PubChem CID: 175815595
• Molecular Formula: C40H47F2N5O5
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.35
• IUPAC Name: N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc([C@@H]3COc4c(nc(OC[C@]5(C)C[C@@H](F)CN5C5CCOCC5)nc4NCC4(N(C)C(=O)C=C)CCCC4)C3)c12
• InChI: InChI=1S/C40H47F2N5O5/c1-5-30-32(42)10-9-25-17-29(48)19-31(35(25)30)26-18-33-36(51-22-26)37(43-23-40(13-7-8-14-40)46(4)34(49)6-2)45-38(44-33)52-24-39(3)20-27(41)21-47(39)28-11-15-50-16-12-28/h1,6,9-10,17,19,26-28,48H,2,7-8,11-16,18,20-24H2,3-4H3,(H,43,44,45)/t26-,27+,39-/m0/s1
• InChIKey: TXDKKZVKVWVAAI-QKPLNZQNSA-N
• XLogP: 5.90
• TPSA: 109.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (CID 175815595) is N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc([C@@H]3COc4c(nc(OC[C@]5(C)C[C@@H](F)CN5C5CCOCC5)nc4NCC4(N(C)C(=O)C=C)CCCC4)C3)c12.

What is the InChIKey of N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The InChIKey is TXDKKZVKVWVAAI-QKPLNZQNSA-N. The full InChI is InChI=1S/C40H47F2N5O5/c1-5-30-32(42)10-9-25-17-29(48)19-31(35(25)30)26-18-33-36(51-22-26)37(43-23-40(13-7-8-14-40)46(4)34(49)6-2)45-38(44-33)52-24-39(3)20-27(41)21-47(39)28-11-15-50-16-12-28/h1,6,9-10,17,19,26-28,48H,2,7-8,11-16,18,20-24H2,3-4H3,(H,43,44,45)/t26-,27+,39-/m0/s1.

What are the key properties of N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide has a molecular weight of 715.84 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 175815595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).