N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide

C36H44N8O4 — CID 162673145

IUPACN-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2Nc2ccccc2)c1
InChIInChI=1S/C36H44N8O4/c1-42-16-18-43(19-17-42)28-12-14-44(15-13-28)32-11-10-27(22-33(32)48-4)39-36-37-24-31(34(41-36)38-26-8-6-5-7-9-26)40-35(45)25-20-29(46-2)23-30(21-25)47-3/h5-11,20-24,28H,12-19H2,1-4H3,(H,40,45)(H2,37,38,39,41)
InChIKeyIUPKQUZJLKTYOA-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.46
Rot. Bonds11

About N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide

N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide (PubChem CID 162673145) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide
PubChem CID162673145
Molecular FormulaC36H44N8O4
Molecular Weight652.80 g/mol
Exact Mass652.35
IUPAC NameN-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2Nc2ccccc2)c1
InChIInChI=1S/C36H44N8O4/c1-42-16-18-43(19-17-42)28-12-14-44(15-13-28)32-11-10-27(22-33(32)48-4)39-36-37-24-31(34(41-36)38-26-8-6-5-7-9-26)40-35(45)25-20-29(46-2)23-30(21-25)47-3/h5-11,20-24,28H,12-19H2,1-4H3,(H,40,45)(H2,37,38,39,41)
InChIKeyIUPKQUZJLKTYOA-UHFFFAOYSA-N
XLogP5.46
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide (CID 162673145) is N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2Nc2ccccc2)c1.
What is the InChIKey of N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide?
The InChIKey is IUPKQUZJLKTYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-42-16-18-43(19-17-42)28-12-14-44(15-13-28)32-11-10-27(22-33(32)48-4)39-36-37-24-31(34(41-36)38-26-8-6-5-7-9-26)40-35(45)25-20-29(46-2)23-30(21-25)47-3/h5-11,20-24,28H,12-19H2,1-4H3,(H,40,45)(H2,37,38,39,41).
What are the key properties of N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide?
N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide has a molecular weight of 652.80 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-anilino-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 162673145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).