2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol

C27H35N5O4 — CID 13362495

IUPAC2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol
SMILESCOc1cc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)ncnc2c(OC)c1OC
InChIInChI=1S/C27H35N5O4/c1-34-22-14-21-23(26(36-3)25(22)35-2)28-17-29-27(21)30-20-12-18(15-31-8-4-5-9-31)24(33)19(13-20)16-32-10-6-7-11-32/h12-14,17,33H,4-11,15-16H2,1-3H3,(H,28,29,30)
InChIKeyGZCWZDPIMYNNPT-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.30
Rot. Bonds9

About 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol

2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol (PubChem CID 13362495) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol
PubChem CID13362495
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol
SMILESCOc1cc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)ncnc2c(OC)c1OC
InChIInChI=1S/C27H35N5O4/c1-34-22-14-21-23(26(36-3)25(22)35-2)28-17-29-27(21)30-20-12-18(15-31-8-4-5-9-31)24(33)19(13-20)16-32-10-6-7-11-32/h12-14,17,33H,4-11,15-16H2,1-3H3,(H,28,29,30)
InChIKeyGZCWZDPIMYNNPT-UHFFFAOYSA-N
XLogP4.30
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-6,7,8-trimethoxyquinazoline
CID 110433392
N-(4-bromo-2-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-amine
CID 24767185
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 24767191
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
N-benzyl-6,7,8-trimethoxyquinazolin-4-amine
CID 18796773
4-ethyl-1-(6,7,8-trimethoxyquinazolin-4-yl)piperidin-4-ol
CID 86202989
ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 145102735
5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentanoic acid
CID 19605807
3-methoxy-N'-(6,7,8-trimethoxyquinazolin-4-yl)propanehydrazide
CID 110435791
N-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 11710213
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol?
The IUPAC name of 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol (CID 13362495) is 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol.
What is the SMILES notation for 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol?
The canonical SMILES for 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol is COc1cc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)ncnc2c(OC)c1OC.
What is the InChIKey of 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol?
The InChIKey is GZCWZDPIMYNNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-34-22-14-21-23(26(36-3)25(22)35-2)28-17-29-27(21)30-20-12-18(15-31-8-4-5-9-31)24(33)19(13-20)16-32-10-6-7-11-32/h12-14,17,33H,4-11,15-16H2,1-3H3,(H,28,29,30).
What are the key properties of 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol?
2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol has a molecular weight of 493.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(pyrrolidin-1-ylmethyl)-4-[(6,7,8-trimethoxyquinazolin-4-yl)amino]phenol is sourced from PubChem (CID 13362495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).