5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide

C21H21N9O2 — CID 166995595

IUPAC5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
SMILESCC(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4cnc(C(N)=O)c(C)c4)n3)cn2)C1
InChIInChI=1S/C21H21N9O2/c1-13-7-16(9-25-18(13)19(23)32)27-20-24-6-3-17(28-20)15-8-26-30(10-15)21(4-5-22)11-29(12-21)14(2)31/h3,6-10H,4,11-12H2,1-2H3,(H2,23,32)(H,24,27,28)
InChIKeyDNCAJROBXHUUBX-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.36
Rot. Bonds6

About 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide

5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide (PubChem CID 166995595) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
PubChem CID166995595
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
SMILESCC(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4cnc(C(N)=O)c(C)c4)n3)cn2)C1
InChIInChI=1S/C21H21N9O2/c1-13-7-16(9-25-18(13)19(23)32)27-20-24-6-3-17(28-20)15-8-26-30(10-15)21(4-5-22)11-29(12-21)14(2)31/h3,6-10H,4,11-12H2,1-2H3,(H2,23,32)(H,24,27,28)
InChIKeyDNCAJROBXHUUBX-UHFFFAOYSA-N
XLogP1.36
TPSA155.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452
4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
CID 58014600
2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 58014446
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014413
2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 58014325
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 58014333
3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 68757818
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303
tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 134303230

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide (CID 166995595) is 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide is CC(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4cnc(C(N)=O)c(C)c4)n3)cn2)C1.
What is the InChIKey of 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide?
The InChIKey is DNCAJROBXHUUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-13-7-16(9-25-18(13)19(23)32)27-20-24-6-3-17(28-20)15-8-26-30(10-15)21(4-5-22)11-29(12-21)14(2)31/h3,6-10H,4,11-12H2,1-2H3,(H2,23,32)(H,24,27,28).
What are the key properties of 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide?
5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 166995595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).