5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide

C36H35N11O3 — CID 156595997

IUPAC5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ncco4)C3)c2)n1
InChIInChI=1S/C36H35N11O3/c1-23-3-8-28(40-33(48)25-6-4-24(5-7-25)22-47-14-12-46(2)13-15-47)18-30(23)42-35-38-10-9-29(41-35)26-17-27(21-37-20-26)31-19-32(45-44-31)34(49)43-36-39-11-16-50-36/h3-11,16-18,20-21H,12-15,19,22H2,1-2H3,(H,40,48)(H,38,41,42)(H,39,43,49)
InChIKeyUHEXEECCTNTZTE-UHFFFAOYSA-N
MW669.75 g/mol
LogP4.77
Rot. Bonds10

About 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide

5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide (PubChem CID 156595997) has the molecular formula C36H35N11O3 and a molecular weight of 669.75 g/mol. Its IUPAC name is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide
PubChem CID156595997
Molecular FormulaC36H35N11O3
Molecular Weight669.75 g/mol
Exact Mass669.29
IUPAC Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ncco4)C3)c2)n1
InChIInChI=1S/C36H35N11O3/c1-23-3-8-28(40-33(48)25-6-4-24(5-7-25)22-47-14-12-46(2)13-15-47)18-30(23)42-35-38-10-9-29(41-35)26-17-27(21-37-20-26)31-19-32(45-44-31)34(49)43-36-39-11-16-50-36/h3-11,16-18,20-21H,12-15,19,22H2,1-2H3,(H,40,48)(H,38,41,42)(H,39,43,49)
InChIKeyUHEXEECCTNTZTE-UHFFFAOYSA-N
XLogP4.77
TPSA166.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide?
The IUPAC name of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide (CID 156595997) is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ncco4)C3)c2)n1.
What is the InChIKey of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide?
The InChIKey is UHEXEECCTNTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N11O3/c1-23-3-8-28(40-33(48)25-6-4-24(5-7-25)22-47-14-12-46(2)13-15-47)18-30(23)42-35-38-10-9-29(41-35)26-17-27(21-37-20-26)31-19-32(45-44-31)34(49)43-36-39-11-16-50-36/h3-11,16-18,20-21H,12-15,19,22H2,1-2H3,(H,40,48)(H,38,41,42)(H,39,43,49).
What are the key properties of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide?
5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide has a molecular weight of 669.75 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(1,3-oxazol-2-yl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156595997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).