2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H16F3N7 — CID 130419014

IUPAC2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16F3N7/c1-10(29-21-17(9-26)20(27)31-22(28)32-21)16-6-11-2-3-13(23)8-18(11)30-19(16)12-4-14(24)7-15(25)5-12/h2-8,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyBURKTZPDFXCKEB-JTQLQIEISA-N
MW435.41 g/mol
LogP4.32
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130419014) has the molecular formula C22H16F3N7 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID130419014
Molecular FormulaC22H16F3N7
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Name2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16F3N7/c1-10(29-21-17(9-26)20(27)31-22(28)32-21)16-6-11-2-3-13(23)8-18(11)30-19(16)12-4-14(24)7-15(25)5-12/h2-8,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1
InChIKeyBURKTZPDFXCKEB-JTQLQIEISA-N
XLogP4.32
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]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 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 130419014) is 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BURKTZPDFXCKEB-JTQLQIEISA-N. The full InChI is InChI=1S/C22H16F3N7/c1-10(29-21-17(9-26)20(27)31-22(28)32-21)16-6-11-2-3-13(23)8-18(11)30-19(16)12-4-14(24)7-15(25)5-12/h2-8,10H,1H3,(H5,27,28,29,31,32)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 435.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[2-(3,5-difluorophenyl)-7-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130419014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).