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

C22H23N5O3 — CID 134164154

IUPAC4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#CCO)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H23N5O3/c1-22(9-10-22)27-16(4-3-11-28)17(18-19(23)24-13-25-20(18)27)21(29)26-15-7-5-14(6-8-15)12-30-2/h5-8,13,28H,9-12H2,1-2H3,(H,26,29)(H2,23,24,25)
InChIKeyAKAGKFKSFLYCGC-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.27
Rot. Bonds5

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

4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164154) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164154
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#CCO)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H23N5O3/c1-22(9-10-22)27-16(4-3-11-28)17(18-19(23)24-13-25-20(18)27)21(29)26-15-7-5-14(6-8-15)12-30-2/h5-8,13,28H,9-12H2,1-2H3,(H,26,29)(H2,23,24,25)
InChIKeyAKAGKFKSFLYCGC-UHFFFAOYSA-N
XLogP2.27
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164154) is 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#CCO)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is AKAGKFKSFLYCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-22(9-10-22)27-16(4-3-11-28)17(18-19(23)24-13-25-20(18)27)21(29)26-15-7-5-14(6-8-15)12-30-2/h5-8,13,28H,9-12H2,1-2H3,(H,26,29)(H2,23,24,25).
What are the key properties of 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).