N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide

C34H36N8O4 — CID 46233982

IUPACN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)n3)c3ccccc23)cc1
InChIInChI=1S/C34H36N8O4/c1-22-9-11-23(12-10-22)42-29(21-28(40-42)34(2,3)4)37-32(43)36-26-13-14-27(25-8-6-5-7-24(25)26)46-30-15-16-35-31(38-30)39-33(44)41-17-19-45-20-18-41/h5-16,21H,17-20H2,1-4H3,(H2,36,37,43)(H,35,38,39,44)
InChIKeyUJDRMMPUXFYCMR-UHFFFAOYSA-N
MW620.71 g/mol
LogP6.72
Rot. Bonds6

About N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide (PubChem CID 46233982) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
PubChem CID46233982
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC NameN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)n3)c3ccccc23)cc1
InChIInChI=1S/C34H36N8O4/c1-22-9-11-23(12-10-22)42-29(21-28(40-42)34(2,3)4)37-32(43)36-26-13-14-27(25-8-6-5-7-24(25)26)46-30-15-16-35-31(38-30)39-33(44)41-17-19-45-20-18-41/h5-16,21H,17-20H2,1-4H3,(H2,36,37,43)(H,35,38,39,44)
InChIKeyUJDRMMPUXFYCMR-UHFFFAOYSA-N
XLogP6.72
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 46235389
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
CID 53241899
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605
[5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid
CID 118235997
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 159271009
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
CID 58564824
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296321
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 137045433
1-[3-tert-butyl-1-(2-methylpyrimidin-5-yl)pyrazol-5-yl]-3-[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 22147131
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 136970219
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea
CID 22379810
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296752

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide (CID 46233982) is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCOCC4)n3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide?
The InChIKey is UJDRMMPUXFYCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-22-9-11-23(12-10-22)42-29(21-28(40-42)34(2,3)4)37-32(43)36-26-13-14-27(25-8-6-5-7-24(25)26)46-30-15-16-35-31(38-30)39-33(44)41-17-19-45-20-18-41/h5-16,21H,17-20H2,1-4H3,(H2,36,37,43)(H,35,38,39,44).
What are the key properties of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide?
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 46233982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).