1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol

C27H42N6O3 — CID 163609825

IUPAC1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
SMILESCOc1cc2c(N3CCCCC3O)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C27H42N6O3/c1-30-10-7-14-32(17-16-30)27-28-22-20-24(36-18-8-13-31-11-5-6-12-31)23(35-2)19-21(22)26(29-27)33-15-4-3-9-25(33)34/h19-20,25,34H,3-18H2,1-2H3
InChIKeyANPXVVBBDRDQTL-UHFFFAOYSA-N
MW498.67 g/mol
LogP2.95
Rot. Bonds8

About 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol

1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol (PubChem CID 163609825) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol.

Molecular Properties

Compound Name1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
PubChem CID163609825
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
SMILESCOc1cc2c(N3CCCCC3O)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C27H42N6O3/c1-30-10-7-14-32(17-16-30)27-28-22-20-24(36-18-8-13-31-11-5-6-12-31)23(35-2)19-21(22)26(29-27)33-15-4-3-9-25(33)34/h19-20,25,34H,3-18H2,1-2H3
InChIKeyANPXVVBBDRDQTL-UHFFFAOYSA-N
XLogP2.95
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
CID 163722459
N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 53315872
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146448
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 53315882
4-[3-[4-[4-(benzenesulfonyl)piperazin-1-yl]-6-methoxy-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]morpholine
CID 130454693
N-(1-cyclopropylpiperidin-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine;6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163526287
N-ethyl-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 53315450
4-(2-cyclopentylpiperazin-1-yl)-6-methoxy-N,N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 175794827
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?
The IUPAC name of 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol (CID 163609825) is 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol.
What is the SMILES notation for 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?
The canonical SMILES for 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol is COc1cc2c(N3CCCCC3O)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?
The InChIKey is ANPXVVBBDRDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-30-10-7-14-32(17-16-30)27-28-22-20-24(36-18-8-13-31-11-5-6-12-31)23(35-2)19-21(22)26(29-27)33-15-4-3-9-25(33)34/h19-20,25,34H,3-18H2,1-2H3.
What are the key properties of 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?
1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol has a molecular weight of 498.67 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol is sourced from PubChem (CID 163609825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).