N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

C31H37ClFN9O6 — CID 155064695

About N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 155064695) has the molecular formula C31H37ClFN9O6 and a molecular weight of 686.15 g/mol. Its IUPAC name is N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
• PubChem CID: 155064695
• Molecular Formula: C31H37ClFN9O6
• Molecular Weight: 686.15 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
• SMILES: COc1c(C)cnc(Cn2cc(C#CCCOC(O)N(C)CCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C31H37ClFN9O6/c1-18-14-35-22(19(2)25(18)47-5)17-42-15-20(24-26(32)36-29(34)37-27(24)42)8-6-7-13-48-31(46)40(4)12-11-39(3)23(43)9-10-41-16-21(33)28(44)38-30(41)45/h14-16,31,46H,7,9-13,17H2,1-5H3,(H2,34,36,37)(H,38,44,45)
• InChIKey: AOUVIWNTMQPKQN-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 186.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.15
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The IUPAC name of N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (CID 155064695) is N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.

What is the SMILES notation for N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The canonical SMILES for N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is COc1c(C)cnc(Cn2cc(C#CCCOC(O)N(C)CCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The InChIKey is AOUVIWNTMQPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN9O6/c1-18-14-35-22(19(2)25(18)47-5)17-42-15-20(24-26(32)36-29(34)37-27(24)42)8-6-7-13-48-31(46)40(4)12-11-39(3)23(43)9-10-41-16-21(33)28(44)38-30(41)45/h14-16,31,46H,7,9-13,17H2,1-5H3,(H2,34,36,37)(H,38,44,45).

What are the key properties of N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 686.15 g/mol, XLogP of 1.24, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxy-hydroxymethyl]-methylamino]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 155064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).