2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile

C23H31FN8 — CID 176723699

IUPAC2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(CCF)CC2)C1
InChIInChI=1S/C23H31FN8/c1-17-12-26-22(28-19-13-27-32(14-19)20-2-3-20)29-21(17)30-15-23(16-30,7-9-25)31-10-5-18(4-8-24)6-11-31/h12-14,18,20H,2-8,10-11,15-16H2,1H3,(H,26,28,29)
InChIKeyJMQWUAMTBFAPCB-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.60
Rot. Bonds8

About 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723699) has the molecular formula C23H31FN8 and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID176723699
Molecular FormulaC23H31FN8
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(CCF)CC2)C1
InChIInChI=1S/C23H31FN8/c1-17-12-26-22(28-19-13-27-32(14-19)20-2-3-20)29-21(17)30-15-23(16-30,7-9-25)31-10-5-18(4-8-24)6-11-31/h12-14,18,20H,2-8,10-11,15-16H2,1H3,(H,26,28,29)
InChIKeyJMQWUAMTBFAPCB-UHFFFAOYSA-N
XLogP3.60
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10463675, Example 95
CID 118878248
cis-(1S,2S)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CID 156021625
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
Cis and trans 3-[(1R,5S)-
CID 118878163
US9663526, Example 69
CID 118906293
US9663526, Example 70
CID 118906297
3-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propanenitrile
CID 172447464
2-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]acetonitrile
CID 172449031
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664508
4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 175664509
3-[(2S,4S)-4-fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 71612054
3-[4-Fluoro-2-[[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 78132934

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 176723699) is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(CCF)CC2)C1.
What is the InChIKey of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JMQWUAMTBFAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN8/c1-17-12-26-22(28-19-13-27-32(14-19)20-2-3-20)29-21(17)30-15-23(16-30,7-9-25)31-10-5-18(4-8-24)6-11-31/h12-14,18,20H,2-8,10-11,15-16H2,1H3,(H,26,28,29).
What are the key properties of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 438.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-(2-fluoroethyl)piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).