4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile

C20H22F3N5O2 — CID 118179546

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccc2OC(F)(F)F)ncc1C#N
InChIInChI=1S/C20H22F3N5O2/c1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-5-3-4-6-14(12)30-20(21,22)23/h3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28)/t15-,16+/m1/s1
InChIKeyNRVVQQAFCPXRIR-CVEARBPZSA-N
MW421.42 g/mol
LogP3.47
Rot. Bonds7

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118179546) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118179546
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccc2OC(F)(F)F)ncc1C#N
InChIInChI=1S/C20H22F3N5O2/c1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-5-3-4-6-14(12)30-20(21,22)23/h3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28)/t15-,16+/m1/s1
InChIKeyNRVVQQAFCPXRIR-CVEARBPZSA-N
XLogP3.47
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 118179546) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccccc2OC(F)(F)F)ncc1C#N.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NRVVQQAFCPXRIR-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-19(2)15(9-16(19)29)27-17-13(10-24)11-26-18(28-17)25-8-7-12-5-3-4-6-14(12)30-20(21,22)23/h3-6,11,15-16,29H,7-9H2,1-2H3,(H2,25,26,27,28)/t15-,16+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 421.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).