N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C24H22F3N5 — CID 90032147

IUPACN-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCc1cc2c(C(F)(F)F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H22F3N5/c1-15-12-17-19(24(25,26)27)8-5-9-21(17)32(15)23-30-20-10-11-28-14-18(20)22(31-23)29-13-16-6-3-2-4-7-16/h2-9,12,28H,10-11,13-14H2,1H3,(H,29,30,31)
InChIKeyWXZVZOXJPLJYPB-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.01
Rot. Bonds4

About N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 90032147) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
PubChem CID90032147
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC NameN-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCc1cc2c(C(F)(F)F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H22F3N5/c1-15-12-17-19(24(25,26)27)8-5-9-21(17)32(15)23-30-20-10-11-28-14-18(20)22(31-23)29-13-16-6-3-2-4-7-16/h2-9,12,28H,10-11,13-14H2,1H3,(H,29,30,31)
InChIKeyWXZVZOXJPLJYPB-UHFFFAOYSA-N
XLogP5.01
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 90032147) is N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is Cc1cc2c(C(F)(F)F)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2.
What is the InChIKey of N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is WXZVZOXJPLJYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c1-15-12-17-19(24(25,26)27)8-5-9-21(17)32(15)23-30-20-10-11-28-14-18(20)22(31-23)29-13-16-6-3-2-4-7-16/h2-9,12,28H,10-11,13-14H2,1H3,(H,29,30,31).
What are the key properties of N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 437.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90032147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).