2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

C27H30F3N7O2 — CID 90655283

IUPAC2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C27H30F3N7O2/c1-17-4-5-18(12-23(17)35-25(39)20-14-32-26(31-2)33-15-20)24(38)34-21-7-6-19(22(13-21)27(28,29)30)16-37-10-8-36(3)9-11-37/h4-7,12-15H,8-11,16H2,1-3H3,(H,34,38)(H,35,39)(H,31,32,33)
InChIKeyGDMQQLTUNQPLAX-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.10
Rot. Bonds7

About 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 90655283) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
PubChem CID90655283
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C27H30F3N7O2/c1-17-4-5-18(12-23(17)35-25(39)20-14-32-26(31-2)33-15-20)24(38)34-21-7-6-19(22(13-21)27(28,29)30)16-37-10-8-36(3)9-11-37/h4-7,12-15H,8-11,16H2,1-3H3,(H,34,38)(H,35,39)(H,31,32,33)
InChIKeyGDMQQLTUNQPLAX-UHFFFAOYSA-N
XLogP4.10
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 90655283) is 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is CNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is GDMQQLTUNQPLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-17-4-5-18(12-23(17)35-25(39)20-14-32-26(31-2)33-15-20)24(38)34-21-7-6-19(22(13-21)27(28,29)30)16-37-10-8-36(3)9-11-37/h4-7,12-15H,8-11,16H2,1-3H3,(H,34,38)(H,35,39)(H,31,32,33).
What are the key properties of 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90655283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).