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

C26H22FN7 — CID 67437480

IUPAC1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(F)c4)nccc23)ncn1
InChIInChI=1S/C26H22FN7/c1-16-8-9-20-19(10-12-30-25(20)33-18-6-3-5-17(27)13-18)24(16)34-26-21(7-4-11-29-26)22-14-23(28-2)32-15-31-22/h3-15H,1-2H3,(H,29,34)(H,30,33)(H,28,31,32)
InChIKeyTZJDLVLDWXQBRF-UHFFFAOYSA-N
MW451.51 g/mol
LogP6.06
Rot. Bonds6

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

1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 67437480) has the molecular formula C26H22FN7 and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
PubChem CID67437480
Molecular FormulaC26H22FN7
Molecular Weight451.51 g/mol
Exact Mass451.19
IUPAC Name1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(F)c4)nccc23)ncn1
InChIInChI=1S/C26H22FN7/c1-16-8-9-20-19(10-12-30-25(20)33-18-6-3-5-17(27)13-18)24(16)34-26-21(7-4-11-29-26)22-14-23(28-2)32-15-31-22/h3-15H,1-2H3,(H,29,34)(H,30,33)(H,28,31,32)
InChIKeyTZJDLVLDWXQBRF-UHFFFAOYSA-N
XLogP6.06
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine
CID 69224662
6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
CID 67338993
4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80760392
6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
CID 58942257
6-(3-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine
CID 115502956
4-N-(3-fluorophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80761354
4-N-(3-fluorophenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80760533
(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
CID 170380868
6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane
CID 90944994
N-(3-fluorophenyl)-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine
CID 46913415
1-(3,4-dimethylphenyl)-N-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017608
4-N-(3-fluoro-4-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80762428

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The IUPAC name of 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (CID 67437480) is 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(F)c4)nccc23)ncn1.
What is the InChIKey of 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is TZJDLVLDWXQBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7/c1-16-8-9-20-19(10-12-30-25(20)33-18-6-3-5-17(27)13-18)24(16)34-26-21(7-4-11-29-26)22-14-23(28-2)32-15-31-22/h3-15H,1-2H3,(H,29,34)(H,30,33)(H,28,31,32).
What are the key properties of 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 451.51 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 67437480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).