N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C29H29F3N8O2 — CID 24742194

IUPACN-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H29F3N8O2/c1-19-5-6-22(38-28(41)20-3-2-4-21(13-20)29(30,31)32)14-24(19)39-27-23(16-33-17-37-27)25-15-26(36-18-35-25)34-7-8-40-9-11-42-12-10-40/h2-6,13-18H,7-12H2,1H3,(H,38,41)(H,33,37,39)(H,34,35,36)
InChIKeyZHTZBMAATBETDD-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.00
Rot. Bonds9

About N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24742194) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID24742194
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC NameN-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H29F3N8O2/c1-19-5-6-22(38-28(41)20-3-2-4-21(13-20)29(30,31)32)14-24(19)39-27-23(16-33-17-37-27)25-15-26(36-18-35-25)34-7-8-40-9-11-42-12-10-40/h2-6,13-18H,7-12H2,1H3,(H,38,41)(H,33,37,39)(H,34,35,36)
InChIKeyZHTZBMAATBETDD-UHFFFAOYSA-N
XLogP5.00
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 24742194) is N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZHTZBMAATBETDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-19-5-6-22(38-28(41)20-3-2-4-21(13-20)29(30,31)32)14-24(19)39-27-23(16-33-17-37-27)25-15-26(36-18-35-25)34-7-8-40-9-11-42-12-10-40/h2-6,13-18H,7-12H2,1H3,(H,38,41)(H,33,37,39)(H,34,35,36).
What are the key properties of N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24742194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).