3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol

C37H39N7O3 — CID 59237265

IUPAC3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol
SMILESCOc1ccc(N(C)c2nc(CN(CCCO)Cc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C37H39N7O3/c1-42(26-14-18-28(46-3)19-15-26)36-30-10-5-7-12-32(30)38-34(40-36)24-44(22-9-23-45)25-35-39-33-13-8-6-11-31(33)37(41-35)43(2)27-16-20-29(47-4)21-17-27/h5-8,10-21,45H,9,22-25H2,1-4H3
InChIKeyIFZAUIBDLWAHRH-UHFFFAOYSA-N
MW629.77 g/mol
LogP6.51
Rot. Bonds13

About 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol

3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol (PubChem CID 59237265) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol
PubChem CID59237265
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC Name3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol
SMILESCOc1ccc(N(C)c2nc(CN(CCCO)Cc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C37H39N7O3/c1-42(26-14-18-28(46-3)19-15-26)36-30-10-5-7-12-32(30)38-34(40-36)24-44(22-9-23-45)25-35-39-33-13-8-6-11-31(33)37(41-35)43(2)27-16-20-29(47-4)21-17-27/h5-8,10-21,45H,9,22-25H2,1-4H3
InChIKeyIFZAUIBDLWAHRH-UHFFFAOYSA-N
XLogP6.51
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol 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 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol (CID 59237265) is 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol is COc1ccc(N(C)c2nc(CN(CCCO)Cc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1.
What is the InChIKey of 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol?
The InChIKey is IFZAUIBDLWAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-42(26-14-18-28(46-3)19-15-26)36-30-10-5-7-12-32(30)38-34(40-36)24-44(22-9-23-45)25-35-39-33-13-8-6-11-31(33)37(41-35)43(2)27-16-20-29(47-4)21-17-27/h5-8,10-21,45H,9,22-25H2,1-4H3.
What are the key properties of 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol?
3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol has a molecular weight of 629.77 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl]amino]propan-1-ol is sourced from PubChem (CID 59237265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).