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

C27H30F3N7O — CID 165142414

IUPAC1-[(2-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(Cc3cnc(N)nc3)CC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)17-21-4-5-22(13-23(21)27(28,29)30)34-25(38)20-3-2-19-6-7-37(24(19)12-20)16-18-14-32-26(31)33-15-18/h2-5,12-15H,6-11,16-17H2,1H3,(H,34,38)(H2,31,32,33)
InChIKeyKMLXJIDRODFUAW-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.64
Rot. Bonds6

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

1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (PubChem CID 165142414) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound Name1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
PubChem CID165142414
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name1-[(2-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(Cc3cnc(N)nc3)CC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)17-21-4-5-22(13-23(21)27(28,29)30)34-25(38)20-3-2-19-6-7-37(24(19)12-20)16-18-14-32-26(31)33-15-18/h2-5,12-15H,6-11,16-17H2,1H3,(H,34,38)(H2,31,32,33)
InChIKeyKMLXJIDRODFUAW-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-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The IUPAC name of 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide (CID 165142414) is 1-[(2-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-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for 1-[(2-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(Cc3cnc(N)nc3)CC4)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
The InChIKey is KMLXJIDRODFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-35-8-10-36(11-9-35)17-21-4-5-22(13-23(21)27(28,29)30)34-25(38)20-3-2-19-6-7-37(24(19)12-20)16-18-14-32-26(31)33-15-18/h2-5,12-15H,6-11,16-17H2,1H3,(H,34,38)(H2,31,32,33).
What are the key properties of 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide?
1-[(2-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-[(2-aminopyrimidin-5-yl)methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 165142414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).