4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

C40H36F2N6O4 — CID 171105748

About 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105748) has the molecular formula C40H36F2N6O4 and a molecular weight of 702.76 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105748
• Molecular Formula: C40H36F2N6O4
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.28
• IUPAC Name: 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N(Cc5c[nH]c6ncccc56)CC5CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C40H36F2N6O4/c1-3-28-31(42)10-9-24-14-27(49)15-30(32(24)28)35-22(2)34-33(38(50)52-35)37(46-39(45-34)51-21-40-11-5-13-48(40)20-26(41)16-40)47(18-23-7-8-23)19-25-17-44-36-29(25)6-4-12-43-36/h1,4,6,9-10,12,14-15,17,23,26,49H,5,7-8,11,13,16,18-21H2,2H3,(H,43,44)/t26-,40+/m1/s1
• InChIKey: QHRVCEHDMQCWOO-IIUZHZGHSA-N
• XLogP: 6.79
• TPSA: 120.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171105748) is 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N(Cc5c[nH]c6ncccc56)CC5CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12.

What is the InChIKey of 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is QHRVCEHDMQCWOO-IIUZHZGHSA-N. The full InChI is InChI=1S/C40H36F2N6O4/c1-3-28-31(42)10-9-24-14-27(49)15-30(32(24)28)35-22(2)34-33(38(50)52-35)37(46-39(45-34)51-21-40-11-5-13-48(40)20-26(41)16-40)47(18-23-7-8-23)19-25-17-44-36-29(25)6-4-12-43-36/h1,4,6,9-10,12,14-15,17,23,26,49H,5,7-8,11,13,16,18-21H2,2H3,(H,43,44)/t26-,40+/m1/s1.

What are the key properties of 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 702.76 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropylmethyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).