N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C57H62F6N14O4 — CID 87099220

IUPACN-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCN(C(C)C)C(C)C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCc2ccccn2)ncn1
InChIInChI=1S/C29H36F3N7O2.C28H26F3N7O2/c1-18(2)39(19(3)4)13-12-33-25-16-26(35-17-34-25)38(6)28(41)37-24-15-23(11-10-20(24)5)36-27(40)21-8-7-9-22(14-21)29(30,31)32;1-18-9-10-22(36-26(39)19-6-5-7-20(14-19)28(29,30)31)15-23(18)37-27(40)38(2)25-16-24(34-17-35-25)33-13-11-21-8-3-4-12-32-21/h7-11,14-19H,12-13H2,1-6H3,(H,36,40)(H,37,41)(H,33,34,35);3-10,12,14-17H,11,13H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)
InChIKeyMUBKVRAAAGDCOS-UHFFFAOYSA-N
MW1121.20 g/mol
LogP12.03
Rot. Bonds18

About N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87099220) has the molecular formula C57H62F6N14O4 and a molecular weight of 1121.20 g/mol. Its IUPAC name is N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87099220
Molecular FormulaC57H62F6N14O4
Molecular Weight1121.20 g/mol
Exact Mass1120.50
IUPAC NameN-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCN(C(C)C)C(C)C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCc2ccccn2)ncn1
InChIInChI=1S/C29H36F3N7O2.C28H26F3N7O2/c1-18(2)39(19(3)4)13-12-33-25-16-26(35-17-34-25)38(6)28(41)37-24-15-23(11-10-20(24)5)36-27(40)21-8-7-9-22(14-21)29(30,31)32;1-18-9-10-22(36-26(39)19-6-5-7-20(14-19)28(29,30)31)15-23(18)37-27(40)38(2)25-16-24(34-17-35-25)33-13-11-21-8-3-4-12-32-21/h7-11,14-19H,12-13H2,1-6H3,(H,36,40)(H,37,41)(H,33,34,35);3-10,12,14-17H,11,13H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)
InChIKeyMUBKVRAAAGDCOS-UHFFFAOYSA-N
XLogP12.03
TPSA214.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.20
LogP ≤ 512.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87099220) is N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCN(C(C)C)C(C)C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NCCc2ccccn2)ncn1.
What is the InChIKey of N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MUBKVRAAAGDCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O2.C28H26F3N7O2/c1-18(2)39(19(3)4)13-12-33-25-16-26(35-17-34-25)38(6)28(41)37-24-15-23(11-10-20(24)5)36-27(40)21-8-7-9-22(14-21)29(30,31)32;1-18-9-10-22(36-26(39)19-6-5-7-20(14-19)28(29,30)31)15-23(18)37-27(40)38(2)25-16-24(34-17-35-25)33-13-11-21-8-3-4-12-32-21/h7-11,14-19H,12-13H2,1-6H3,(H,36,40)(H,37,41)(H,33,34,35);3-10,12,14-17H,11,13H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35).
What are the key properties of N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1121.20 g/mol, XLogP of 12.03, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87099220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).