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

C21H27FN8 — CID 176723725

IUPAC2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1
InChIInChI=1S/C21H27FN8/c1-15-10-24-20(26-17-11-25-30(12-17)18-2-3-18)27-19(15)28-13-21(14-28,6-7-23)29-8-4-16(22)5-9-29/h10-12,16,18H,2-6,8-9,13-14H2,1H3,(H,24,26,27)
InChIKeyVDDMOJKELQRUMP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.97
Rot. Bonds6

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

2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile (PubChem CID 176723725) has the molecular formula C21H27FN8 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile
PubChem CID176723725
Molecular FormulaC21H27FN8
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1
InChIInChI=1S/C21H27FN8/c1-15-10-24-20(26-17-11-25-30(12-17)18-2-3-18)27-19(15)28-13-21(14-28,6-7-23)29-8-4-16(22)5-9-29/h10-12,16,18H,2-6,8-9,13-14H2,1H3,(H,24,26,27)
InChIKeyVDDMOJKELQRUMP-UHFFFAOYSA-N
XLogP2.97
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
3-[(2R)-2-[[[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89649326
3-[(3R)-3-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]propanenitrile
CID 89651059

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile (CID 176723725) is 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-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-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C3CC3)c2)nc1N1CC(CC#N)(N2CCC(F)CC2)C1.
What is the InChIKey of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile?
The InChIKey is VDDMOJKELQRUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8/c1-15-10-24-20(26-17-11-25-30(12-17)18-2-3-18)27-19(15)28-13-21(14-28,6-7-23)29-8-4-16(22)5-9-29/h10-12,16,18H,2-6,8-9,13-14H2,1H3,(H,24,26,27).
What are the key properties of 2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile?
2-[1-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-(4-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile has a molecular weight of 410.50 g/mol, XLogP of 2.97, 6 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-fluoropiperidin-1-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).