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

C28H33N7O2 — CID 58367942

IUPACN-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCC(N)CC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C28H33N7O2/c1-17(2)35-16-22(21-10-12-30-15-25(21)35)23-11-13-31-28(33-23)34-24-14-18(4-9-26(24)37-3)27(36)32-20-7-5-19(29)6-8-20/h4,9-17,19-20H,5-8,29H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyNURIDSOUWWQVOI-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.83
Rot. Bonds7

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

N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367942) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367942
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC2CCC(N)CC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C28H33N7O2/c1-17(2)35-16-22(21-10-12-30-15-25(21)35)23-11-13-31-28(33-23)34-24-14-18(4-9-26(24)37-3)27(36)32-20-7-5-19(29)6-8-20/h4,9-17,19-20H,5-8,29H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyNURIDSOUWWQVOI-UHFFFAOYSA-N
XLogP4.83
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367942) is N-(4-aminocyclohexyl)-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-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NC2CCC(N)CC2)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NURIDSOUWWQVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-17(2)35-16-22(21-10-12-30-15-25(21)35)23-11-13-31-28(33-23)34-24-14-18(4-9-26(24)37-3)27(36)32-20-7-5-19(29)6-8-20/h4,9-17,19-20H,5-8,29H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 499.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).