(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one

C25H32N6O2 — CID 175431206

IUPAC(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCOc1ccc(-c2ccc3ncnc(N[C@H](C(=O)N4CCN(C)CC4)C(C)(C)C)c3c2)cn1
InChIInChI=1S/C25H32N6O2/c1-25(2,3)22(24(32)31-12-10-30(4)11-13-31)29-23-19-14-17(6-8-20(19)27-16-28-23)18-7-9-21(33-5)26-15-18/h6-9,14-16,22H,10-13H2,1-5H3,(H,27,28,29)/t22-/m1/s1
InChIKeyAMJNWACYMYQJDK-JOCHJYFZSA-N
MW448.57 g/mol
LogP3.30
Rot. Bonds5

About (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one

(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 175431206) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID175431206
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCOc1ccc(-c2ccc3ncnc(N[C@H](C(=O)N4CCN(C)CC4)C(C)(C)C)c3c2)cn1
InChIInChI=1S/C25H32N6O2/c1-25(2,3)22(24(32)31-12-10-30(4)11-13-31)29-23-19-14-17(6-8-20(19)27-16-28-23)18-7-9-21(33-5)26-15-18/h6-9,14-16,22H,10-13H2,1-5H3,(H,27,28,29)/t22-/m1/s1
InChIKeyAMJNWACYMYQJDK-JOCHJYFZSA-N
XLogP3.30
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 163215892
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
[4-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 25056466
4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-6-(6-methoxy-3-pyridinyl)quinazoline
CID 175876083
N-[1-(6-methoxy-3-pyridinyl)ethyl]-6-morpholin-4-ylquinazolin-4-amine
CID 166284258
4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid
CID 39820555
6-(6-methoxy-3-pyridinyl)-4-(2-methylpiperazin-1-yl)quinazoline
CID 175875955
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
tert-butyl 4-[[6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]quinazolin-4-yl]amino]piperidine-1-carboxylate
CID 155534617
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
[5-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23110237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one (CID 175431206) is (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one is COc1ccc(-c2ccc3ncnc(N[C@H](C(=O)N4CCN(C)CC4)C(C)(C)C)c3c2)cn1.
What is the InChIKey of (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is AMJNWACYMYQJDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-25(2,3)22(24(32)31-12-10-30(4)11-13-31)29-23-19-14-17(6-8-20(19)27-16-28-23)18-7-9-21(33-5)26-15-18/h6-9,14-16,22H,10-13H2,1-5H3,(H,27,28,29)/t22-/m1/s1.
What are the key properties of (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one?
(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 175431206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).