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

C25H31N5O4 — CID 134164181

IUPAC4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCC3CCOCC3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H31N5O4/c1-25(9-10-25)30-22-19(21(26)27-15-28-22)20(24(30)34-14-17-7-11-33-12-8-17)23(31)29-18-5-3-16(4-6-18)13-32-2/h3-6,15,17H,7-14H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyXVMLYSNAFKDPKQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.73
Rot. Bonds8

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

4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164181) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164181
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCC3CCOCC3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H31N5O4/c1-25(9-10-25)30-22-19(21(26)27-15-28-22)20(24(30)34-14-17-7-11-33-12-8-17)23(31)29-18-5-3-16(4-6-18)13-32-2/h3-6,15,17H,7-14H2,1-2H3,(H,29,31)(H2,26,27,28)
InChIKeyXVMLYSNAFKDPKQ-UHFFFAOYSA-N
XLogP3.73
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164181) is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(OCC3CCOCC3)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XVMLYSNAFKDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-25(9-10-25)30-22-19(21(26)27-15-28-22)20(24(30)34-14-17-7-11-33-12-8-17)23(31)29-18-5-3-16(4-6-18)13-32-2/h3-6,15,17H,7-14H2,1-2H3,(H,29,31)(H2,26,27,28).
What are the key properties of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.73, 8 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-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).