1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile

C25H28FN7O — CID 155203642

IUPAC1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C25H28FN7O/c1-17-12-28-24(30-19-13-29-33(14-19)20-5-9-32(2)10-6-20)31-23(17)18-3-4-22(21(26)11-18)34-16-25(15-27)7-8-25/h3-4,11-14,20H,5-10,16H2,1-2H3,(H,28,30,31)
InChIKeyKFUURECKHOTWQK-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.48
Rot. Bonds7

About 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile

1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 155203642) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
PubChem CID155203642
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C25H28FN7O/c1-17-12-28-24(30-19-13-29-33(14-19)20-5-9-32(2)10-6-20)31-23(17)18-3-4-22(21(26)11-18)34-16-25(15-27)7-8-25/h3-4,11-14,20H,5-10,16H2,1-2H3,(H,28,30,31)
InChIKeyKFUURECKHOTWQK-UHFFFAOYSA-N
XLogP4.48
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile (CID 155203642) is 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile is Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
The InChIKey is KFUURECKHOTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-17-12-28-24(30-19-13-29-33(14-19)20-5-9-32(2)10-6-20)31-23(17)18-3-4-22(21(26)11-18)34-16-25(15-27)7-8-25/h3-4,11-14,20H,5-10,16H2,1-2H3,(H,28,30,31).
What are the key properties of 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 461.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155203642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).