butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C37H40N8O6 — CID 171390013

IUPACbutanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C33H34N8O2.C4H6O4/c1-22-4-9-28(37-32(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)31-23(2)18-36-43-31;5-3(6)1-2-4(7)8/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39);1-2H2,(H,5,6)(H,7,8)
InChIKeyCWJBFOROTWVYBW-UHFFFAOYSA-N
MW692.78 g/mol
LogP5.49
Rot. Bonds11

About butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 171390013) has the molecular formula C37H40N8O6 and a molecular weight of 692.78 g/mol. Its IUPAC name is butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Namebutanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID171390013
Molecular FormulaC37H40N8O6
Molecular Weight692.78 g/mol
Exact Mass692.31
IUPAC Namebutanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C33H34N8O2.C4H6O4/c1-22-4-9-28(37-32(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)31-23(2)18-36-43-31;5-3(6)1-2-4(7)8/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39);1-2H2,(H,5,6)(H,7,8)
InChIKeyCWJBFOROTWVYBW-UHFFFAOYSA-N
XLogP5.49
TPSA186.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 171390013) is butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is CWJBFOROTWVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2.C4H6O4/c1-22-4-9-28(37-32(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)31-23(2)18-36-43-31;5-3(6)1-2-4(7)8/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 692.78 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 171390013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).