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

C29H28N6O2 — CID 58367981

IUPACN-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C29H28N6O2/c1-19(2)35-18-23(22-11-13-30-17-26(22)35)24-12-14-31-29(33-24)34-25-15-21(9-10-27(25)37-3)28(36)32-16-20-7-5-4-6-8-20/h4-15,17-19H,16H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyWNTHHNPLFKCNOP-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.76
Rot. Bonds8

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

N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367981) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367981
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCc2ccccc2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C29H28N6O2/c1-19(2)35-18-23(22-11-13-30-17-26(22)35)24-12-14-31-29(33-24)34-25-15-21(9-10-27(25)37-3)28(36)32-16-20-7-5-4-6-8-20/h4-15,17-19H,16H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyWNTHHNPLFKCNOP-UHFFFAOYSA-N
XLogP5.76
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367981) is N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCc2ccccc2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WNTHHNPLFKCNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-19(2)35-18-23(22-11-13-30-17-26(22)35)24-12-14-31-29(33-24)34-25-15-21(9-10-27(25)37-3)28(36)32-16-20-7-5-4-6-8-20/h4-15,17-19H,16H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 492.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).