4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C29H35N7O2 — CID 58367962

IUPAC4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCC2CCCN2C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C29H35N7O2/c1-19(2)36-18-23(22-10-12-30-17-26(22)36)24-11-14-32-29(33-24)34-25-16-20(7-8-27(25)38-4)28(37)31-13-9-21-6-5-15-35(21)3/h7-8,10-12,14,16-19,21H,5-6,9,13,15H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyIUYBIJKQWLAGOL-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.04
Rot. Bonds9

About 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367962) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367962
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCC2CCCN2C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C29H35N7O2/c1-19(2)36-18-23(22-10-12-30-17-26(22)36)24-11-14-32-29(33-24)34-25-16-20(7-8-27(25)38-4)28(37)31-13-9-21-6-5-15-35(21)3/h7-8,10-12,14,16-19,21H,5-6,9,13,15H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyIUYBIJKQWLAGOL-UHFFFAOYSA-N
XLogP5.04
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367962) is 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCCC2CCCN2C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is IUYBIJKQWLAGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19(2)36-18-23(22-10-12-30-17-26(22)36)24-11-14-32-29(33-24)34-25-16-20(7-8-27(25)38-4)28(37)31-13-9-21-6-5-15-35(21)3/h7-8,10-12,14,16-19,21H,5-6,9,13,15H2,1-4H3,(H,31,37)(H,32,33,34).
What are the key properties of 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 513.65 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).