2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate

C24H31FN6O3S — CID 159869563

IUPAC2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate
SMILESCS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1.O
InChIInChI=1S/C24H29FN6O2S.H2O/c1-34(33)31-10-8-30(9-11-31)19-5-3-18(4-6-19)29-24-20-12-16(2-7-21(20)27-15-28-24)17-13-22(32)23(25)26-14-17;/h2,7,12-15,18-19,32H,3-6,8-11H2,1H3,(H,27,28,29);1H2
InChIKeyNSPXYLQWKYRWKQ-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.35
Rot. Bonds5

About 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate

2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate (PubChem CID 159869563) has the molecular formula C24H31FN6O3S and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate.

Molecular Properties

Compound Name2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate
PubChem CID159869563
Molecular FormulaC24H31FN6O3S
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate
SMILESCS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1.O
InChIInChI=1S/C24H29FN6O2S.H2O/c1-34(33)31-10-8-30(9-11-31)19-5-3-18(4-6-19)29-24-20-12-16(2-7-21(20)27-15-28-24)17-13-22(32)23(25)26-14-17;/h2,7,12-15,18-19,32H,3-6,8-11H2,1H3,(H,27,28,29);1H2
InChIKeyNSPXYLQWKYRWKQ-UHFFFAOYSA-N
XLogP2.35
TPSA125.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate with MolForge

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Related Compounds

5-[4-[[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]amino]quinazolin-6-yl]-2-fluoropyridin-3-ol
CID 121266043
4-[[6-(6-fluoro-5-hydroxy-3-pyridinyl)quinazolin-4-yl]amino]cyclohexan-1-one
CID 121254796
4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 121261640
4-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]quinazoline-4,6-diamine
CID 146237654
6-(2-methyl-1H-imidazol-5-yl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
CID 130446838
5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorobenzaldehyde
CID 57435174
N-[4-(4,4-dimethylpiperidin-1-yl)cyclohexyl]-6-ethylquinazolin-4-amine
CID 118475354
4-[[4-[4-(2-cyclopropyl-2-hydroxyacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 121255049
N-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-6-methylquinazolin-4-amine
CID 121255023
6-[5-(methylamino)-3-pyridinyl]-N-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
CID 130446899
4-[[4-[4-(2-methoxyacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274785
N-[4-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]-6-bromoquinazolin-4-amine
CID 118475382

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate?
The IUPAC name of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate (CID 159869563) is 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate.
What is the SMILES notation for 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate?
The canonical SMILES for 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate is CS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1.O.
What is the InChIKey of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate?
The InChIKey is NSPXYLQWKYRWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S.H2O/c1-34(33)31-10-8-30(9-11-31)19-5-3-18(4-6-19)29-24-20-12-16(2-7-21(20)27-15-28-24)17-13-22(32)23(25)26-14-17;/h2,7,12-15,18-19,32H,3-6,8-11H2,1H3,(H,27,28,29);1H2.
What are the key properties of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate?
2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate has a molecular weight of 502.62 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol;hydrate is sourced from PubChem (CID 159869563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).