1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide

C27H30F3N7O — CID 170558573

IUPAC1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3N)CC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)15-20-4-5-22(13-23(20)27(28,29)30)34-26(38)19-3-2-18-6-7-37(24(18)12-19)16-21-14-32-17-33-25(21)31/h2-5,12-14,17H,6-11,15-16H2,1H3,(H,34,38)(H2,31,32,33)
InChIKeyWJBUOAREAFSNKD-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.64
Rot. Bonds6

About 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide

1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (PubChem CID 170558573) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound Name1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
PubChem CID170558573
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3N)CC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)15-20-4-5-22(13-23(20)27(28,29)30)34-26(38)19-3-2-18-6-7-37(24(18)12-19)16-21-14-32-17-33-25(21)31/h2-5,12-14,17H,6-11,15-16H2,1H3,(H,34,38)(H2,31,32,33)
InChIKeyWJBUOAREAFSNKD-UHFFFAOYSA-N
XLogP3.64
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The IUPAC name of 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (CID 170558573) is 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide.
What is the SMILES notation for 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3N)CC4)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The InChIKey is WJBUOAREAFSNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)15-20-4-5-22(13-23(20)27(28,29)30)34-26(38)19-3-2-18-6-7-37(24(18)12-19)16-21-14-32-17-33-25(21)31/h2-5,12-14,17H,6-11,15-16H2,1H3,(H,34,38)(H2,31,32,33).
What are the key properties of 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 170558573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).