N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C36H41F3N8O3 — CID 24743123

IUPACN-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C36H41F3N8O3/c1-24-5-6-27(44-35(48)25-18-26(36(37,38)39)20-29(19-25)50-28-7-11-46(2)12-8-28)21-31(24)45-34-30(4-3-9-41-34)32-22-33(43-23-42-32)40-10-13-47-14-16-49-17-15-47/h3-6,9,18-23,28H,7-8,10-17H2,1-2H3,(H,41,45)(H,44,48)(H,40,42,43)
InChIKeyPRYMPBIXTQPCGS-UHFFFAOYSA-N
MW690.77 g/mol
LogP6.08
Rot. Bonds11

About N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 24743123) has the molecular formula C36H41F3N8O3 and a molecular weight of 690.77 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID24743123
Molecular FormulaC36H41F3N8O3
Molecular Weight690.77 g/mol
Exact Mass690.33
IUPAC NameN-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C36H41F3N8O3/c1-24-5-6-27(44-35(48)25-18-26(36(37,38)39)20-29(19-25)50-28-7-11-46(2)12-8-28)21-31(24)45-34-30(4-3-9-41-34)32-22-33(43-23-42-32)40-10-13-47-14-16-49-17-15-47/h3-6,9,18-23,28H,7-8,10-17H2,1-2H3,(H,41,45)(H,44,48)(H,40,42,43)
InChIKeyPRYMPBIXTQPCGS-UHFFFAOYSA-N
XLogP6.08
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 24743123) is N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is PRYMPBIXTQPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O3/c1-24-5-6-27(44-35(48)25-18-26(36(37,38)39)20-29(19-25)50-28-7-11-46(2)12-8-28)21-31(24)45-34-30(4-3-9-41-34)32-22-33(43-23-42-32)40-10-13-47-14-16-49-17-15-47/h3-6,9,18-23,28H,7-8,10-17H2,1-2H3,(H,41,45)(H,44,48)(H,40,42,43).
What are the key properties of N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 690.77 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).