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

C34H35N7O3 — CID 58564824

IUPAC2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(=O)NC4CC4)n3)c3ccccc23)cc1
InChIInChI=1S/C34H35N7O3/c1-21-9-13-23(14-10-21)41-30(19-28(40-41)34(2,3)4)39-33(43)37-26-15-16-27(25-8-6-5-7-24(25)26)44-32-17-18-35-29(38-32)20-31(42)36-22-11-12-22/h5-10,13-19,22H,11-12,20H2,1-4H3,(H,36,42)(H2,37,39,43)
InChIKeyIYLKOURXQCICEP-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.68
Rot. Bonds8

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

2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide (PubChem CID 58564824) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
PubChem CID58564824
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(=O)NC4CC4)n3)c3ccccc23)cc1
InChIInChI=1S/C34H35N7O3/c1-21-9-13-23(14-10-21)41-30(19-28(40-41)34(2,3)4)39-33(43)37-26-15-16-27(25-8-6-5-7-24(25)26)44-32-17-18-35-29(38-32)20-31(42)36-22-11-12-22/h5-10,13-19,22H,11-12,20H2,1-4H3,(H,36,42)(H2,37,39,43)
InChIKeyIYLKOURXQCICEP-UHFFFAOYSA-N
XLogP6.68
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane
CID 160763577
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235246
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
CID 46233982
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-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 134427037
N-[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 46233816
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 58564774
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235388
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198208
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 148726926
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide
CID 58564769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide (CID 58564824) is 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(=O)NC4CC4)n3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide?
The InChIKey is IYLKOURXQCICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-21-9-13-23(14-10-21)41-30(19-28(40-41)34(2,3)4)39-33(43)37-26-15-16-27(25-8-6-5-7-24(25)26)44-32-17-18-35-29(38-32)20-31(42)36-22-11-12-22/h5-10,13-19,22H,11-12,20H2,1-4H3,(H,36,42)(H2,37,39,43).
What are the key properties of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide?
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide has a molecular weight of 589.70 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 58564824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).