N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide

C29H27F3N6O3 — CID 127040231

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C29H27F3N6O3/c1-19-2-3-20(18-38-12-14-40-15-13-38)16-26(19)36-27(39)25-9-6-22(17-34-25)35-28-33-11-10-24(37-28)21-4-7-23(8-5-21)41-29(30,31)32/h2-11,16-17H,12-15,18H2,1H3,(H,36,39)(H,33,35,37)
InChIKeyMNUGCXDEKKKZRD-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.57
Rot. Bonds8

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide (PubChem CID 127040231) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
PubChem CID127040231
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C29H27F3N6O3/c1-19-2-3-20(18-38-12-14-40-15-13-38)16-26(19)36-27(39)25-9-6-22(17-34-25)35-28-33-11-10-24(37-28)21-4-7-23(8-5-21)41-29(30,31)32/h2-11,16-17H,12-15,18H2,1H3,(H,36,39)(H,33,35,37)
InChIKeyMNUGCXDEKKKZRD-UHFFFAOYSA-N
XLogP5.57
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide (CID 127040231) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
The InChIKey is MNUGCXDEKKKZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-19-2-3-20(18-38-12-14-40-15-13-38)16-26(19)36-27(39)25-9-6-22(17-34-25)35-28-33-11-10-24(37-28)21-4-7-23(8-5-21)41-29(30,31)32/h2-11,16-17H,12-15,18H2,1H3,(H,36,39)(H,33,35,37).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 127040231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).