1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide

C32H31N7O4 — CID 164618958

IUPAC1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31N7O4/c1-22-29(31(41)39(37(22)2)25-8-4-3-5-9-25)30(40)34-23-11-13-27(14-12-23)43-28-15-16-33-32(36-28)35-24-7-6-10-26(21-24)38-17-19-42-20-18-38/h3-16,21H,17-20H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyKLDBGFTVVBKLHZ-UHFFFAOYSA-N
MW577.65 g/mol
LogP4.90
Rot. Bonds8

About 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide

1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 164618958) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID164618958
Molecular FormulaC32H31N7O4
Molecular Weight577.65 g/mol
Exact Mass577.24
IUPAC Name1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31N7O4/c1-22-29(31(41)39(37(22)2)25-8-4-3-5-9-25)30(40)34-23-11-13-27(14-12-23)43-28-15-16-33-32(36-28)35-24-7-6-10-26(21-24)38-17-19-42-20-18-38/h3-16,21H,17-20H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyKLDBGFTVVBKLHZ-UHFFFAOYSA-N
XLogP4.90
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide (CID 164618958) is 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is KLDBGFTVVBKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-22-29(31(41)39(37(22)2)25-8-4-3-5-9-25)30(40)34-23-11-13-27(14-12-23)43-28-15-16-33-32(36-28)35-24-7-6-10-26(21-24)38-17-19-42-20-18-38/h3-16,21H,17-20H2,1-2H3,(H,34,40)(H,33,35,36).
What are the key properties of 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide?
1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 164618958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).