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

C31H35ClFN9O6 — CID 126628381

IUPAC4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1c(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
InChIInChI=1S/C31H35ClFN9O6/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/h14-16H,7,9-13,17H2,1-5H3,(H2,34,36,37)(H,38,44,45)
InChIKeyAJIFSFAWCMYERS-UHFFFAOYSA-N
MW684.13 g/mol
LogP2.08
Rot. Bonds11

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

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 126628381) has the molecular formula C31H35ClFN9O6 and a molecular weight of 684.13 g/mol. Its IUPAC name is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID126628381
Molecular FormulaC31H35ClFN9O6
Molecular Weight684.13 g/mol
Exact Mass683.24
IUPAC Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1c(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
InChIInChI=1S/C31H35ClFN9O6/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/h14-16H,7,9-13,17H2,1-5H3,(H2,34,36,37)(H,38,44,45)
InChIKeyAJIFSFAWCMYERS-UHFFFAOYSA-N
XLogP2.08
TPSA183.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.13
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate (CID 126628381) is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate 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 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is AJIFSFAWCMYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN9O6/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/h14-16H,7,9-13,17H2,1-5H3,(H2,34,36,37)(H,38,44,45).
What are the key properties of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate?
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 684.13 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 126628381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).