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

C24H23N7O2 — CID 58367935

IUPACN-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCC#N)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C24H23N7O2/c1-15(2)31-14-18(17-6-9-26-13-21(17)31)19-7-10-28-24(29-19)30-20-12-16(4-5-22(20)33-3)23(32)27-11-8-25/h4-7,9-10,12-15H,11H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyCTRIZMUIRGVGGD-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.08
Rot. Bonds7

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

N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367935) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367935
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC NameN-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCC#N)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C24H23N7O2/c1-15(2)31-14-18(17-6-9-26-13-21(17)31)19-7-10-28-24(29-19)30-20-12-16(4-5-22(20)33-3)23(32)27-11-8-25/h4-7,9-10,12-15H,11H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyCTRIZMUIRGVGGD-UHFFFAOYSA-N
XLogP4.08
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367935) is N-(cyanomethyl)-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-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCC#N)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CTRIZMUIRGVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-15(2)31-14-18(17-6-9-26-13-21(17)31)19-7-10-28-24(29-19)30-20-12-16(4-5-22(20)33-3)23(32)27-11-8-25/h4-7,9-10,12-15H,11H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 441.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).