N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide

C30H28F3N7O4 — CID 143206973

IUPACN-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide
SMILESCCc1cc(Oc2cc(NC(=O)c3cccnc3)ncn2)ccc1NC(=O)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H28F3N7O4/c1-2-19-14-22(44-27-16-26(35-18-36-27)39-28(41)20-4-3-9-34-17-20)6-7-24(19)38-29(42)37-21-5-8-25(23(15-21)30(31,32)33)40-10-12-43-13-11-40/h3-9,14-18H,2,10-13H2,1H3,(H2,37,38,42)(H,35,36,39,41)
InChIKeySKLQMPLZNINLBB-UHFFFAOYSA-N
MW607.59 g/mol
LogP5.98
Rot. Bonds8

About N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide

N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide (PubChem CID 143206973) has the molecular formula C30H28F3N7O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide
PubChem CID143206973
Molecular FormulaC30H28F3N7O4
Molecular Weight607.59 g/mol
Exact Mass607.22
IUPAC NameN-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide
SMILESCCc1cc(Oc2cc(NC(=O)c3cccnc3)ncn2)ccc1NC(=O)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H28F3N7O4/c1-2-19-14-22(44-27-16-26(35-18-36-27)39-28(41)20-4-3-9-34-17-20)6-7-24(19)38-29(42)37-21-5-8-25(23(15-21)30(31,32)33)40-10-12-43-13-11-40/h3-9,14-18H,2,10-13H2,1H3,(H2,37,38,42)(H,35,36,39,41)
InChIKeySKLQMPLZNINLBB-UHFFFAOYSA-N
XLogP5.98
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 16223106
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 9
CID 57340658
6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
CID 127040232
4-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)-2-(dimethylamino)pyrimidine-5-carboxamide
CID 16221977
2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 46929748
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813671
N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813839
N-[(3S)-5-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813914
N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813927
6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198923

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide (CID 143206973) is N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide is CCc1cc(Oc2cc(NC(=O)c3cccnc3)ncn2)ccc1NC(=O)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide?
The InChIKey is SKLQMPLZNINLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O4/c1-2-19-14-22(44-27-16-26(35-18-36-27)39-28(41)20-4-3-9-34-17-20)6-7-24(19)38-29(42)37-21-5-8-25(23(15-21)30(31,32)33)40-10-12-43-13-11-40/h3-9,14-18H,2,10-13H2,1H3,(H2,37,38,42)(H,35,36,39,41).
What are the key properties of N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide?
N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide has a molecular weight of 607.59 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-ethyl-4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 143206973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).