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

C24H29FN6O2S — CID 130463696

IUPAC2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol
SMILESCS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1
InChIInChI=1S/C24H29FN6O2S/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)
InChIKeyNSDYWRLPHUNVJX-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.17
Rot. Bonds5

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

2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol (PubChem CID 130463696) has the molecular formula C24H29FN6O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol.

Molecular Properties

Compound Name2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol
PubChem CID130463696
Molecular FormulaC24H29FN6O2S
Molecular Weight484.60 g/mol
Exact Mass484.21
IUPAC Name2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol
SMILESCS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1
InChIInChI=1S/C24H29FN6O2S/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)
InChIKeyNSDYWRLPHUNVJX-UHFFFAOYSA-N
XLogP3.17
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol (CID 130463696) is 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol.
What is the SMILES notation for 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol?
The canonical SMILES for 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol is CS(=O)N1CCN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(O)c5)cc34)CC2)CC1.
What is the InChIKey of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol?
The InChIKey is NSDYWRLPHUNVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2S/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).
What are the key properties of 2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol?
2-fluoro-5-[4-[[4-(4-methylsulfinylpiperazin-1-yl)cyclohexyl]amino]quinazolin-6-yl]pyridin-3-ol has a molecular weight of 484.60 g/mol, XLogP of 3.17, 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 is sourced from PubChem (CID 130463696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).