CID 90008084

C15H16FN6O2S2- — CID 90008084

IUPAC—
SMILESCNc1nc(C)c(-c2nc(Nc3ccccc3)ncc2F)s1.NS(=O)[O-]
InChIInChI=1S/C15H14FN5S.H3NO2S/c1-9-13(22-15(17-2)19-9)12-11(16)8-18-14(21-12)20-10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3,(H,17,19)(H,18,20,21);1H2,(H,2,3)/p-1
InChIKeySTUIOYQJYVTJPC-UHFFFAOYSA-M
MW395.47 g/mol
LogP2.57
Rot. Bonds4

About CID 90008084

CID 90008084 (PubChem CID 90008084) has the molecular formula C15H16FN6O2S2- and a molecular weight of 395.47 g/mol.

Molecular Properties

Compound NameCID 90008084
PubChem CID90008084
Molecular FormulaC15H16FN6O2S2-
Molecular Weight395.47 g/mol
Exact Mass395.08
IUPAC Name—
SMILESCNc1nc(C)c(-c2nc(Nc3ccccc3)ncc2F)s1.NS(=O)[O-]
InChIInChI=1S/C15H14FN5S.H3NO2S/c1-9-13(22-15(17-2)19-9)12-11(16)8-18-14(21-12)20-10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3,(H,17,19)(H,18,20,21);1H2,(H,2,3)/p-1
InChIKeySTUIOYQJYVTJPC-UHFFFAOYSA-M
XLogP2.57
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71562046
5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 71562168
tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
CID 176883769
N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 164618875
1-[4-[3-[[5-chloro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71561793
3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 167193798
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509
5-fluoro-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-phenylpyrimidin-2-amine
CID 59588148
5-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-methyl-N-phenyl-1,3-thiazol-2-amine
CID 102583255
4-methyl-N-phenyl-5-pyrimidin-4-yl-1,3-thiazol-2-amine
CID 141131243
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152

Frequently Asked Questions

What is the IUPAC name of CID 90008084?
The IUPAC name of CID 90008084 (CID 90008084) is not available.
What is the SMILES notation for CID 90008084?
The canonical SMILES for CID 90008084 is CNc1nc(C)c(-c2nc(Nc3ccccc3)ncc2F)s1.NS(=O)[O-].
What is the InChIKey of CID 90008084?
The InChIKey is STUIOYQJYVTJPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14FN5S.H3NO2S/c1-9-13(22-15(17-2)19-9)12-11(16)8-18-14(21-12)20-10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3,(H,17,19)(H,18,20,21);1H2,(H,2,3)/p-1.
What are the key properties of CID 90008084?
CID 90008084 has a molecular weight of 395.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90008084 is sourced from PubChem (CID 90008084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).