2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide

C42H55N7O7 — CID 69063164

IUPAC2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide
SMILESCOc1cc(CCC(=O)NC(C)C)ccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C42H55N7O7/c1-27(2)44-37(50)16-14-30-13-15-33(34(23-30)52-6)56-41-32(40(51)46-38-28(3)11-9-12-29(38)4)26-43-42(47-41)45-31-24-35(53-7)39(54-8)36(25-31)55-22-10-17-49-20-18-48(5)19-21-49/h9,11-13,15,23-27H,10,14,16-22H2,1-8H3,(H,44,50)(H,46,51)(H,43,45,47)
InChIKeyIPRIDAHCJQPRNY-UHFFFAOYSA-N
MW769.94 g/mol
LogP6.38
Rot. Bonds18

About 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide

2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide (PubChem CID 69063164) has the molecular formula C42H55N7O7 and a molecular weight of 769.94 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide
PubChem CID69063164
Molecular FormulaC42H55N7O7
Molecular Weight769.94 g/mol
Exact Mass769.42
IUPAC Name2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide
SMILESCOc1cc(CCC(=O)NC(C)C)ccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C42H55N7O7/c1-27(2)44-37(50)16-14-30-13-15-33(34(23-30)52-6)56-41-32(40(51)46-38-28(3)11-9-12-29(38)4)26-43-42(47-41)45-31-24-35(53-7)39(54-8)36(25-31)55-22-10-17-49-20-18-48(5)19-21-49/h9,11-13,15,23-27H,10,14,16-22H2,1-8H3,(H,44,50)(H,46,51)(H,43,45,47)
InChIKeyIPRIDAHCJQPRNY-UHFFFAOYSA-N
XLogP6.38
TPSA148.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide (CID 69063164) is 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide is COc1cc(CCC(=O)NC(C)C)ccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide?
The InChIKey is IPRIDAHCJQPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N7O7/c1-27(2)44-37(50)16-14-30-13-15-33(34(23-30)52-6)56-41-32(40(51)46-38-28(3)11-9-12-29(38)4)26-43-42(47-41)45-31-24-35(53-7)39(54-8)36(25-31)55-22-10-17-49-20-18-48(5)19-21-49/h9,11-13,15,23-27H,10,14,16-22H2,1-8H3,(H,44,50)(H,46,51)(H,43,45,47).
What are the key properties of 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide?
2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide has a molecular weight of 769.94 g/mol, XLogP of 6.38, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 69063164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).