7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C28H22F4N6 — CID 10279551

IUPAC7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCN(Cc3ccccc3)C4)c2c1
InChIInChI=1S/C28H22F4N6/c29-18-10-11-23-21(14-18)27(37-36-23)35-26-20-12-13-38(15-17-6-2-1-3-7-17)16-24(20)33-25(34-26)19-8-4-5-9-22(19)28(30,31)32/h1-11,14H,12-13,15-16H2,(H2,33,34,35,36,37)
InChIKeyXURTWELEEMIQAQ-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.48
Rot. Bonds5

About 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 10279551) has the molecular formula C28H22F4N6 and a molecular weight of 518.52 g/mol. Its IUPAC name is 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID10279551
Molecular FormulaC28H22F4N6
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCN(Cc3ccccc3)C4)c2c1
InChIInChI=1S/C28H22F4N6/c29-18-10-11-23-21(14-18)27(37-36-23)35-26-20-12-13-38(15-17-6-2-1-3-7-17)16-24(20)33-25(34-26)19-8-4-5-9-22(19)28(30,31)32/h1-11,14H,12-13,15-16H2,(H2,33,34,35,36,37)
InChIKeyXURTWELEEMIQAQ-UHFFFAOYSA-N
XLogP6.48
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 10279551) is 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCN(Cc3ccccc3)C4)c2c1.
What is the InChIKey of 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XURTWELEEMIQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6/c29-18-10-11-23-21(14-18)27(37-36-23)35-26-20-12-13-38(15-17-6-2-1-3-7-17)16-24(20)33-25(34-26)19-8-4-5-9-22(19)28(30,31)32/h1-11,14H,12-13,15-16H2,(H2,33,34,35,36,37).
What are the key properties of 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 518.52 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10279551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).