[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone

C25H29N5O3 — CID 54162661

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]4c4cccc(C)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H29N5O3/c1-15-5-4-6-16(11-15)17-12-18(17)24(31)29-7-9-30(10-8-29)25-27-20-14-22(33-3)21(32-2)13-19(20)23(26)28-25/h4-6,11,13-14,17-18H,7-10,12H2,1-3H3,(H2,26,27,28)/t17-,18+/m0/s1
InChIKeyOPNFXJVZDPTVOS-ZWKOTPCHSA-N
MW447.54 g/mol
LogP2.99
Rot. Bonds5

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone (PubChem CID 54162661) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
PubChem CID54162661
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
SMILESCOc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]4c4cccc(C)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C25H29N5O3/c1-15-5-4-6-16(11-15)17-12-18(17)24(31)29-7-9-30(10-8-29)25-27-20-14-22(33-3)21(32-2)13-19(20)23(26)28-25/h4-6,11,13-14,17-18H,7-10,12H2,1-3H3,(H2,26,27,28)/t17-,18+/m0/s1
InChIKeyOPNFXJVZDPTVOS-ZWKOTPCHSA-N
XLogP2.99
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone with MolForge

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(5S)-5-methyloxolan-2-yl]methanone
CID 72941989
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrobromide;hydrochloride
CID 140517129
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
CID 13100443
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 13100438
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
CID 163462957
CID 163462957

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone (CID 54162661) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone is COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]4c4cccc(C)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone?
The InChIKey is OPNFXJVZDPTVOS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15-5-4-6-16(11-15)17-12-18(17)24(31)29-7-9-30(10-8-29)25-27-20-14-22(33-3)21(32-2)13-19(20)23(26)28-25/h4-6,11,13-14,17-18H,7-10,12H2,1-3H3,(H2,26,27,28)/t17-,18+/m0/s1.
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone has a molecular weight of 447.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 54162661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).