3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol

C37H39N7O3 — CID 68517610

IUPAC3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol
SMILESCOc1ccc(CNc2nc(CN(CCCO)Cc3nc(NCc4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C37H39N7O3/c1-46-28-16-12-26(13-17-28)22-38-36-30-8-3-5-10-32(30)40-34(42-36)24-44(20-7-21-45)25-35-41-33-11-6-4-9-31(33)37(43-35)39-23-27-14-18-29(47-2)19-15-27/h3-6,8-19,45H,7,20-25H2,1-2H3,(H,38,40,42)(H,39,41,43)
InChIKeyYFCZXVJEYPRTGM-UHFFFAOYSA-N
MW629.77 g/mol
LogP6.20
Rot. Bonds15

About 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol

3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol (PubChem CID 68517610) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol
PubChem CID68517610
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC Name3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol
SMILESCOc1ccc(CNc2nc(CN(CCCO)Cc3nc(NCc4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C37H39N7O3/c1-46-28-16-12-26(13-17-28)22-38-36-30-8-3-5-10-32(30)40-34(42-36)24-44(20-7-21-45)25-35-41-33-11-6-4-9-31(33)37(43-35)39-23-27-14-18-29(47-2)19-15-27/h3-6,8-19,45H,7,20-25H2,1-2H3,(H,38,40,42)(H,39,41,43)
InChIKeyYFCZXVJEYPRTGM-UHFFFAOYSA-N
XLogP6.20
TPSA117.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol (CID 68517610) is 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol is COc1ccc(CNc2nc(CN(CCCO)Cc3nc(NCc4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1.
What is the InChIKey of 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol?
The InChIKey is YFCZXVJEYPRTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-46-28-16-12-26(13-17-28)22-38-36-30-8-3-5-10-32(30)40-34(42-36)24-44(20-7-21-45)25-35-41-33-11-6-4-9-31(33)37(43-35)39-23-27-14-18-29(47-2)19-15-27/h3-6,8-19,45H,7,20-25H2,1-2H3,(H,38,40,42)(H,39,41,43).
What are the key properties of 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol?
3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol has a molecular weight of 629.77 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]amino]propan-1-ol is sourced from PubChem (CID 68517610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).