2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile

C20H21N7 — CID 45111333

IUPAC2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCc1cc(Nc2cc(C3CCC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C20H21N7/c1-13-11-18(24-19-12-17(26-27-19)15-3-2-4-15)25-20(22-13)23-16-7-5-14(6-8-16)9-10-21/h5-8,11-12,15H,2-4,9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyPSKVTTPHNZDSTF-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile

2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 45111333) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID45111333
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESCc1cc(Nc2cc(C3CCC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C20H21N7/c1-13-11-18(24-19-12-17(26-27-19)15-3-2-4-15)25-20(22-13)23-16-7-5-14(6-8-16)9-10-21/h5-8,11-12,15H,2-4,9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyPSKVTTPHNZDSTF-UHFFFAOYSA-N
XLogP4.33
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile with MolForge

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Related Compounds

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 23624249
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
CID 143702251
2-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 58169245
2-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetonitrile
CID 80821858
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
CID 59758135
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 59757942
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 59758114
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166633570
2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]phenyl]acetonitrile;molecular hydrogen
CID 161039216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile (CID 45111333) is 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile is Cc1cc(Nc2cc(C3CCC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is PSKVTTPHNZDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-13-11-18(24-19-12-17(26-27-19)15-3-2-4-15)25-20(22-13)23-16-7-5-14(6-8-16)9-10-21/h5-8,11-12,15H,2-4,9H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 359.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 45111333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).