2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C23H30ClF2N7O — CID 165385702

IUPAC2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(NC3CC(F)(F)C3)CC2)n1
InChIInChI=1S/C23H30ClF2N7O/c1-14-19(11-33(32-14)22(2,3)13-27)30-21-28-10-18(24)20(31-21)34-12-15-4-6-16(7-5-15)29-17-8-23(25,26)9-17/h10-11,15-17,29H,4-9,12H2,1-3H3,(H,28,30,31)
InChIKeyIRANIXRVGAOYKC-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.96
Rot. Bonds8

About 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385702) has the molecular formula C23H30ClF2N7O and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385702
Molecular FormulaC23H30ClF2N7O
Molecular Weight493.99 g/mol
Exact Mass493.22
IUPAC Name2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(NC3CC(F)(F)C3)CC2)n1
InChIInChI=1S/C23H30ClF2N7O/c1-14-19(11-33(32-14)22(2,3)13-27)30-21-28-10-18(24)20(31-21)34-12-15-4-6-16(7-5-15)29-17-8-23(25,26)9-17/h10-11,15-17,29H,4-9,12H2,1-3H3,(H,28,30,31)
InChIKeyIRANIXRVGAOYKC-UHFFFAOYSA-N
XLogP4.96
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385702) is 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(NC3CC(F)(F)C3)CC2)n1.
What is the InChIKey of 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is IRANIXRVGAOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF2N7O/c1-14-19(11-33(32-14)22(2,3)13-27)30-21-28-10-18(24)20(31-21)34-12-15-4-6-16(7-5-15)29-17-8-23(25,26)9-17/h10-11,15-17,29H,4-9,12H2,1-3H3,(H,28,30,31).
What are the key properties of 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 493.99 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).