4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H25N7O2 — CID 130384336

IUPAC4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3ccn(C)n3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H25N7O2/c1-25(11-12-25)32-19(9-8-18-10-13-31(2)30-18)20(21-22(26)27-15-28-23(21)32)24(33)29-17-6-4-16(5-7-17)14-34-3/h4-7,10,13,15H,11-12,14H2,1-3H3,(H,29,33)(H2,26,27,28)
InChIKeyOWAZGTHCUGYQNF-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.05
Rot. Bonds5

About 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 130384336) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID130384336
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3ccn(C)n3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H25N7O2/c1-25(11-12-25)32-19(9-8-18-10-13-31(2)30-18)20(21-22(26)27-15-28-23(21)32)24(33)29-17-6-4-16(5-7-17)14-34-3/h4-7,10,13,15H,11-12,14H2,1-3H3,(H,29,33)(H2,26,27,28)
InChIKeyOWAZGTHCUGYQNF-UHFFFAOYSA-N
XLogP3.05
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 130384336) is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3ccn(C)n3)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is OWAZGTHCUGYQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-25(11-12-25)32-19(9-8-18-10-13-31(2)30-18)20(21-22(26)27-15-28-23(21)32)24(33)29-17-6-4-16(5-7-17)14-34-3/h4-7,10,13,15H,11-12,14H2,1-3H3,(H,29,33)(H2,26,27,28).
What are the key properties of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(1-methylpyrazol-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 130384336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).