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

C35H36N8O3 — CID 59237271

IUPAC1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol
SMILESCOc1ccc(N(C)c2nc(NCC(O)CNc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C35H36N8O3/c1-42(23-13-17-26(45-3)18-14-23)32-28-9-5-7-11-30(28)38-34(40-32)36-21-25(44)22-37-35-39-31-12-8-6-10-29(31)33(41-35)43(2)24-15-19-27(46-4)20-16-24/h5-20,25,44H,21-22H2,1-4H3,(H,36,38,40)(H,37,39,41)
InChIKeyWWKRDESBLOEQHX-UHFFFAOYSA-N
MW616.73 g/mol
LogP6.01
Rot. Bonds12

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

1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol (PubChem CID 59237271) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol
PubChem CID59237271
Molecular FormulaC35H36N8O3
Molecular Weight616.73 g/mol
Exact Mass616.29
IUPAC Name1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol
SMILESCOc1ccc(N(C)c2nc(NCC(O)CNc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
InChIInChI=1S/C35H36N8O3/c1-42(23-13-17-26(45-3)18-14-23)32-28-9-5-7-11-30(28)38-34(40-32)36-21-25(44)22-37-35-39-31-12-8-6-10-29(31)33(41-35)43(2)24-15-19-27(46-4)20-16-24/h5-20,25,44H,21-22H2,1-4H3,(H,36,38,40)(H,37,39,41)
InChIKeyWWKRDESBLOEQHX-UHFFFAOYSA-N
XLogP6.01
TPSA120.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol?
The IUPAC name of 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol (CID 59237271) is 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol is COc1ccc(N(C)c2nc(NCC(O)CNc3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1.
What is the InChIKey of 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol?
The InChIKey is WWKRDESBLOEQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O3/c1-42(23-13-17-26(45-3)18-14-23)32-28-9-5-7-11-30(28)38-34(40-32)36-21-25(44)22-37-35-39-31-12-8-6-10-29(31)33(41-35)43(2)24-15-19-27(46-4)20-16-24/h5-20,25,44H,21-22H2,1-4H3,(H,36,38,40)(H,37,39,41).
What are the key properties of 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol?
1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol has a molecular weight of 616.73 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 59237271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).