N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide

C19H16N8O — CID 151984631

IUPACN-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCn1cc(Nc2nccc(-n3cc(C(=O)NCC#N)c4ccccc43)n2)cn1
InChIInChI=1S/C19H16N8O/c1-26-11-13(10-23-26)24-19-22-8-6-17(25-19)27-12-15(18(28)21-9-7-20)14-4-2-3-5-16(14)27/h2-6,8,10-12H,9H2,1H3,(H,21,28)(H,22,24,25)
InChIKeyUDKDJWBXKZGKKJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.15
Rot. Bonds5

About N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide

N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 151984631) has the molecular formula C19H16N8O and a molecular weight of 372.39 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID151984631
Molecular FormulaC19H16N8O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC NameN-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCn1cc(Nc2nccc(-n3cc(C(=O)NCC#N)c4ccccc43)n2)cn1
InChIInChI=1S/C19H16N8O/c1-26-11-13(10-23-26)24-19-22-8-6-17(25-19)27-12-15(18(28)21-9-7-20)14-4-2-3-5-16(14)27/h2-6,8,10-12H,9H2,1H3,(H,21,28)(H,22,24,25)
InChIKeyUDKDJWBXKZGKKJ-UHFFFAOYSA-N
XLogP2.15
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
1-[2-[3-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408520
1-[2-[4-[2-(dimethylamino)ethylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408436
1-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408499
1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 151572944
1-[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408270
4-[4-(ethylamino)pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151837932
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154940246
ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155455080

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide (CID 151984631) is N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide is Cn1cc(Nc2nccc(-n3cc(C(=O)NCC#N)c4ccccc43)n2)cn1.
What is the InChIKey of N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is UDKDJWBXKZGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O/c1-26-11-13(10-23-26)24-19-22-8-6-17(25-19)27-12-15(18(28)21-9-7-20)14-4-2-3-5-16(14)27/h2-6,8,10-12H,9H2,1H3,(H,21,28)(H,22,24,25).
What are the key properties of N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide?
N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 151984631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).