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

C24H25FN6O2 — CID 155203566

IUPAC1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C24H25FN6O2/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30)
InChIKeySBMNKBYWMXUUMK-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.57
Rot. Bonds7

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

1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 155203566) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
PubChem CID155203566
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1
InChIInChI=1S/C24H25FN6O2/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30)
InChIKeySBMNKBYWMXUUMK-UHFFFAOYSA-N
XLogP4.57
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.57
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-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile (CID 155203566) is 1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-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-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile is Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
The InChIKey is SBMNKBYWMXUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30).
What are the key properties of 1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile?
1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 448.50 g/mol, XLogP of 4.57, 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-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155203566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).