N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine

C21H14F3N7 — CID 20626378

IUPACN-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine
SMILESCc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C21H14F3N7/c1-11-25-10-14-18(26-11)27-17(12-6-2-4-8-15(12)21(22,23)24)28-19(14)29-20-13-7-3-5-9-16(13)30-31-20/h2-10H,1H3,(H2,25,26,27,28,29,30,31)
InChIKeyRWWRPFJCGPJFSU-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.03
Rot. Bonds3

About N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine

N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine (PubChem CID 20626378) has the molecular formula C21H14F3N7 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine
PubChem CID20626378
Molecular FormulaC21H14F3N7
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC NameN-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine
SMILESCc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C21H14F3N7/c1-11-25-10-14-18(26-11)27-17(12-6-2-4-8-15(12)21(22,23)24)28-19(14)29-20-13-7-3-5-9-16(13)30-31-20/h2-10H,1H3,(H2,25,26,27,28,29,30,31)
InChIKeyRWWRPFJCGPJFSU-UHFFFAOYSA-N
XLogP5.03
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 6419766
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
CID 9998128
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
Vlx-600
CID 6410104
Pyrazolo[1,5-b]pyridazine deriv. 88
CID 6539430
Pyrazolo[1,5-b]pyridazine deriv. 89
CID 6539431
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine?
The IUPAC name of N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine (CID 20626378) is N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine is Cc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1.
What is the InChIKey of N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine?
The InChIKey is RWWRPFJCGPJFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7/c1-11-25-10-14-18(26-11)27-17(12-6-2-4-8-15(12)21(22,23)24)28-19(14)29-20-13-7-3-5-9-16(13)30-31-20/h2-10H,1H3,(H2,25,26,27,28,29,30,31).
What are the key properties of N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine?
N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine has a molecular weight of 421.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-7-methyl-2-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-4-amine is sourced from PubChem (CID 20626378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).