7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine

C27H23F3N8 — CID 69224662

IUPAC7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(CC(F)(F)F)c4)ncnc23)ncn1
InChIInChI=1S/C27H23F3N8/c1-16-8-9-20-24(35-15-36-26(20)37-18-6-3-5-17(11-18)13-27(28,29)30)23(16)38-25-19(7-4-10-32-25)21-12-22(31-2)34-14-33-21/h3-12,14-15H,13H2,1-2H3,(H,32,38)(H,31,33,34)(H,35,36,37)
InChIKeyKBARBBOGPMXVDV-UHFFFAOYSA-N
MW516.53 g/mol
LogP6.42
Rot. Bonds7

About 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine

7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine (PubChem CID 69224662) has the molecular formula C27H23F3N8 and a molecular weight of 516.53 g/mol. Its IUPAC name is 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine.

Molecular Properties

Compound Name7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine
PubChem CID69224662
Molecular FormulaC27H23F3N8
Molecular Weight516.53 g/mol
Exact Mass516.20
IUPAC Name7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine
SMILESCNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(CC(F)(F)F)c4)ncnc23)ncn1
InChIInChI=1S/C27H23F3N8/c1-16-8-9-20-24(35-15-36-26(20)37-18-6-3-5-17(11-18)13-27(28,29)30)23(16)38-25-19(7-4-10-32-25)21-12-22(31-2)34-14-33-21/h3-12,14-15H,13H2,1-2H3,(H,32,38)(H,31,33,34)(H,35,36,37)
InChIKeyKBARBBOGPMXVDV-UHFFFAOYSA-N
XLogP6.42
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine with MolForge

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Related Compounds

1-N-(3-fluorophenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
CID 67437480
6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
CID 67338993
6-(3-fluoro-2-methylphenyl)-N-methylpyrimidin-4-amine
CID 115502956
1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58396291
8-fluoro-N-[3-(methoxymethyl)phenyl]quinazolin-4-amine
CID 119045645
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340
6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
CID 58942257
N-[3-(aminomethyl)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102687355
N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine
CID 87572832
7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762648
(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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine?
The IUPAC name of 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) is 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine.
What is the SMILES notation for 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine?
The canonical SMILES for 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(CC(F)(F)F)c4)ncnc23)ncn1.
What is the InChIKey of 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine?
The InChIKey is KBARBBOGPMXVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8/c1-16-8-9-20-24(35-15-36-26(20)37-18-6-3-5-17(11-18)13-27(28,29)30)23(16)38-25-19(7-4-10-32-25)21-12-22(31-2)34-14-33-21/h3-12,14-15H,13H2,1-2H3,(H,32,38)(H,31,33,34)(H,35,36,37).
What are the key properties of 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine?
7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine has a molecular weight of 516.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-4-N-[3-(2,2,2-trifluoroethyl)phenyl]quinazoline-4,8-diamine is sourced from PubChem (CID 69224662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).