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

C28H32N6O2 — CID 58367930

IUPACN-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C28H32N6O2/c1-18(2)34-17-22(21-11-13-29-16-25(21)34)23-12-14-30-28(32-23)33-24-15-19(9-10-26(24)36-3)27(35)31-20-7-5-4-6-8-20/h9-18,20H,4-8H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyNTVMMTIVHIOPRK-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.89
Rot. Bonds7

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

N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367930) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367930
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C28H32N6O2/c1-18(2)34-17-22(21-11-13-29-16-25(21)34)23-12-14-30-28(32-23)33-24-15-19(9-10-26(24)36-3)27(35)31-20-7-5-4-6-8-20/h9-18,20H,4-8H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyNTVMMTIVHIOPRK-UHFFFAOYSA-N
XLogP5.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367930) is N-cyclohexyl-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-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NC2CCCCC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NTVMMTIVHIOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18(2)34-17-22(21-11-13-29-16-25(21)34)23-12-14-30-28(32-23)33-24-15-19(9-10-26(24)36-3)27(35)31-20-7-5-4-6-8-20/h9-18,20H,4-8H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 484.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).