4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C28H32F3N7 — CID 137497383

IUPAC4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C
InChIInChI=1S/C28H32F3N7/c1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35)
InChIKeyZAYBKFLWZSRLLN-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.63
Rot. Bonds6

About 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 137497383) has the molecular formula C28H32F3N7 and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID137497383
Molecular FormulaC28H32F3N7
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C
InChIInChI=1S/C28H32F3N7/c1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35)
InChIKeyZAYBKFLWZSRLLN-UHFFFAOYSA-N
XLogP5.63
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 137497383) is 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C.
What is the InChIKey of 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ZAYBKFLWZSRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7/c1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35).
What are the key properties of 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 523.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 137497383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).