2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile

C20H19F2N7O — CID 174360457

IUPAC2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile
SMILESN#CCNC(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1
InChIInChI=1S/C20H19F2N7O/c21-18(22)16-10-25-20(27-14-9-26-29(11-14)15-5-6-15)28-17(16)12-1-3-13(4-2-12)19(30)24-8-7-23/h1-4,9-11,15,18-19,24,30H,5-6,8H2,(H,25,27,28)
InChIKeyORNMCXXOJDTDIJ-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.46
Rot. Bonds8

About 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile

2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile (PubChem CID 174360457) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile
PubChem CID174360457
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile
SMILESN#CCNC(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1
InChIInChI=1S/C20H19F2N7O/c21-18(22)16-10-25-20(27-14-9-26-29(11-14)15-5-6-15)28-17(16)12-1-3-13(4-2-12)19(30)24-8-7-23/h1-4,9-11,15,18-19,24,30H,5-6,8H2,(H,25,27,28)
InChIKeyORNMCXXOJDTDIJ-UHFFFAOYSA-N
XLogP3.46
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203648
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile?
The IUPAC name of 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile (CID 174360457) is 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile.
What is the SMILES notation for 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile?
The canonical SMILES for 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile is N#CCNC(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1.
What is the InChIKey of 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile?
The InChIKey is ORNMCXXOJDTDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c21-18(22)16-10-25-20(27-14-9-26-29(11-14)15-5-6-15)28-17(16)12-1-3-13(4-2-12)19(30)24-8-7-23/h1-4,9-11,15,18-19,24,30H,5-6,8H2,(H,25,27,28).
What are the key properties of 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile?
2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile has a molecular weight of 411.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]phenyl]-hydroxymethyl]amino]acetonitrile is sourced from PubChem (CID 174360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).