3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C42H45N9O4 — CID 73330722

IUPAC3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H45N9O4/c1-28-12-14-31(15-13-28)51-37(27-36(49-51)42(2,3)4)47-41(53)46-34-16-17-35(33-11-6-5-10-32(33)34)55-38-18-19-44-40(48-38)45-30-9-7-8-29(26-30)39(52)43-20-21-50-22-24-54-25-23-50/h5-19,26-27H,20-25H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyRASCHEQRJMEENP-UHFFFAOYSA-N
MW739.88 g/mol
LogP7.66
Rot. Bonds11

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

3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73330722) has the molecular formula C42H45N9O4 and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73330722
Molecular FormulaC42H45N9O4
Molecular Weight739.88 g/mol
Exact Mass739.36
IUPAC Name3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H45N9O4/c1-28-12-14-31(15-13-28)51-37(27-36(49-51)42(2,3)4)47-41(53)46-34-16-17-35(33-11-6-5-10-32(33)34)55-38-18-19-44-40(48-38)45-30-9-7-8-29(26-30)39(52)43-20-21-50-22-24-54-25-23-50/h5-19,26-27H,20-25H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyRASCHEQRJMEENP-UHFFFAOYSA-N
XLogP7.66
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73330722) is 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1.
What is the InChIKey of 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is RASCHEQRJMEENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N9O4/c1-28-12-14-31(15-13-28)51-37(27-36(49-51)42(2,3)4)47-41(53)46-34-16-17-35(33-11-6-5-10-32(33)34)55-38-18-19-44-40(48-38)45-30-9-7-8-29(26-30)39(52)43-20-21-50-22-24-54-25-23-50/h5-19,26-27H,20-25H2,1-4H3,(H,43,52)(H,44,45,48)(H2,46,47,53).
What are the key properties of 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 739.88 g/mol, XLogP of 7.66, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73330722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).