CID 172570416

C31H34FN6O2S2- — CID 172570416

IUPAC—
SMILESC=[S-](=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)c1F
InChIInChI=1S/C31H34FN6O2S2/c1-19(39)38-17-14-21(15-18-38)20-9-11-22(12-10-20)34-30-33-16-13-25(35-30)28-27(36-29(41-28)31(2,3)4)23-7-6-8-24(26(23)32)37-42(5)40/h6-13,16,21H,5,14-15,17-18H2,1-4H3,(H,37,40)(H,33,34,35)/q-1
InChIKeyKDNJZSJFSMEZKK-UHFFFAOYSA-N
MW605.79 g/mol
LogP6.90
Rot. Bonds7

About CID 172570416

CID 172570416 (PubChem CID 172570416) has the molecular formula C31H34FN6O2S2- and a molecular weight of 605.79 g/mol.

Molecular Properties

Compound NameCID 172570416
PubChem CID172570416
Molecular FormulaC31H34FN6O2S2-
Molecular Weight605.79 g/mol
Exact Mass605.22
IUPAC Name—
SMILESC=[S-](=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)c1F
InChIInChI=1S/C31H34FN6O2S2/c1-19(39)38-17-14-21(15-18-38)20-9-11-22(12-10-20)34-30-33-16-13-25(35-30)28-27(36-29(41-28)31(2,3)4)23-7-6-8-24(26(23)32)37-42(5)40/h6-13,16,21H,5,14-15,17-18H2,1-4H3,(H,37,40)(H,33,34,35)/q-1
InChIKeyKDNJZSJFSMEZKK-UHFFFAOYSA-N
XLogP6.90
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 172570458
N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione
CID 172570291
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 134367040
N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570216
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 172570081
N-[3-[2-tert-butyl-5-[2-[4-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569757
4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 139449562
[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone
CID 172570530
N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
CID 172570356
2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 172570001
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569915
N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178796

Frequently Asked Questions

What is the IUPAC name of CID 172570416?
The IUPAC name of CID 172570416 (CID 172570416) is not available.
What is the SMILES notation for CID 172570416?
The canonical SMILES for CID 172570416 is C=[S-](=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(C)=O)CC4)cc3)n2)c1F.
What is the InChIKey of CID 172570416?
The InChIKey is KDNJZSJFSMEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN6O2S2/c1-19(39)38-17-14-21(15-18-38)20-9-11-22(12-10-20)34-30-33-16-13-25(35-30)28-27(36-29(41-28)31(2,3)4)23-7-6-8-24(26(23)32)37-42(5)40/h6-13,16,21H,5,14-15,17-18H2,1-4H3,(H,37,40)(H,33,34,35)/q-1.
What are the key properties of CID 172570416?
CID 172570416 has a molecular weight of 605.79 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172570416 is sourced from PubChem (CID 172570416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).