1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

C25H21ClF3N9 — CID 67339907

IUPAC1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4c(Cl)c(C(F)(F)F)nn4C)nccc23)ncn1
InChIInChI=1S/C25H21ClF3N9/c1-13-6-7-15-14(8-10-32-22(15)36-24-19(26)21(25(27,28)29)37-38(24)3)20(13)35-23-16(5-4-9-31-23)17-11-18(30-2)34-12-33-17/h4-12H,1-3H3,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyYGNHQVURDCTEST-UHFFFAOYSA-N
MW539.95 g/mol
LogP6.33
Rot. Bonds6

About 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 67339907) has the molecular formula C25H21ClF3N9 and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
PubChem CID67339907
Molecular FormulaC25H21ClF3N9
Molecular Weight539.95 g/mol
Exact Mass539.16
IUPAC Name1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4c(Cl)c(C(F)(F)F)nn4C)nccc23)ncn1
InChIInChI=1S/C25H21ClF3N9/c1-13-6-7-15-14(8-10-32-22(15)36-24-19(26)21(25(27,28)29)37-38(24)3)20(13)35-23-16(5-4-9-31-23)17-11-18(30-2)34-12-33-17/h4-12H,1-3H3,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyYGNHQVURDCTEST-UHFFFAOYSA-N
XLogP6.33
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.95
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine 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 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The IUPAC name of 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (CID 67339907) is 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4c(Cl)c(C(F)(F)F)nn4C)nccc23)ncn1.
What is the InChIKey of 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is YGNHQVURDCTEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N9/c1-13-6-7-15-14(8-10-32-22(15)36-24-19(26)21(25(27,28)29)37-38(24)3)20(13)35-23-16(5-4-9-31-23)17-11-18(30-2)34-12-33-17/h4-12H,1-3H3,(H,31,35)(H,32,36)(H,30,33,34).
What are the key properties of 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 539.95 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 67339907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).