[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C27H44N6O5 — CID 146610097

IUPAC[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCOc1cc2c(N3CCN(C(O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H44N6O5/c1-27(2,3)38-26(34)33-11-9-32(10-12-33)24-20-18-22(35-6)23(19-21(20)28-25(29-24)30(4)5)37-15-7-8-31-13-16-36-17-14-31/h18-19,26,34H,7-17H2,1-6H3
InChIKeyGYCQZEWMWXPYCI-UHFFFAOYSA-N
MW532.69 g/mol
LogP2.02
Rot. Bonds10

About [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 146610097) has the molecular formula C27H44N6O5 and a molecular weight of 532.69 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID146610097
Molecular FormulaC27H44N6O5
Molecular Weight532.69 g/mol
Exact Mass532.34
IUPAC Name[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCOc1cc2c(N3CCN(C(O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H44N6O5/c1-27(2,3)38-26(34)33-11-9-32(10-12-33)24-20-18-22(35-6)23(19-21(20)28-25(29-24)30(4)5)37-15-7-8-31-13-16-36-17-14-31/h18-19,26,34H,7-17H2,1-6H3
InChIKeyGYCQZEWMWXPYCI-UHFFFAOYSA-N
XLogP2.02
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454633
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
6-methoxy-2-N,2-N-dimethyl-4-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 164704339
4-[3-[4-[4-(benzenesulfonyl)piperazin-1-yl]-6-methoxy-2-pyrrolidin-1-ylquinazolin-7-yl]oxypropyl]morpholine
CID 130454693
2-(dimethylamino)-6-methoxy-4-(4-methylpiperazin-1-yl)quinazolin-7-ol
CID 137222694
4-[3-(2-chloro-6-methoxyquinolin-7-yl)oxypropyl]morpholine
CID 141264542
4-(2-cyclopentylpiperazin-1-yl)-6-methoxy-N,N-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 175794827
4-[3-[2-(4-chlorophenyl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]morpholine
CID 162666117
4-[2-(6-methoxy-4-piperazin-1-ylquinazolin-7-yl)oxyethyl]morpholine
CID 11111537
7-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 174738355
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452
4-[6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]morpholine
CID 139592902

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 146610097) is [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is COc1cc2c(N3CCN(C(O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCOCC1.
What is the InChIKey of [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is GYCQZEWMWXPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O5/c1-27(2,3)38-26(34)33-11-9-32(10-12-33)24-20-18-22(35-6)23(19-21(20)28-25(29-24)30(4)5)37-15-7-8-31-13-16-36-17-14-31/h18-19,26,34H,7-17H2,1-6H3.
What are the key properties of [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 532.69 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 146610097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).