CID 148718609

C28H36F2N8O2Si- — CID 148718609

IUPAC—
SMILESCNC(=O)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si-](C)(C)C(C)(C)C)CN4)n2)nn1CC(F)F
InChIInChI=1S/C28H36F2N8O2Si/c1-27(2,3)41(6,7)40-16-28(4)15-34-24-18(13-31)10-17(11-19(24)28)20-8-9-33-26(35-20)36-23-12-21(25(39)32-5)38(37-23)14-22(29)30/h8-12,22,34H,14-16H2,1-7H3,(H,32,39)(H,33,35,36,37)/q-1/t28-/m1/s1
InChIKeySASJOLISRDTRDQ-MUUNZHRXSA-N
MW582.73 g/mol
LogP5.29
Rot. Bonds9

About CID 148718609

CID 148718609 (PubChem CID 148718609) has the molecular formula C28H36F2N8O2Si- and a molecular weight of 582.73 g/mol.

Molecular Properties

Compound NameCID 148718609
PubChem CID148718609
Molecular FormulaC28H36F2N8O2Si-
Molecular Weight582.73 g/mol
Exact Mass582.27
IUPAC Name—
SMILESCNC(=O)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si-](C)(C)C(C)(C)C)CN4)n2)nn1CC(F)F
InChIInChI=1S/C28H36F2N8O2Si/c1-27(2,3)41(6,7)40-16-28(4)15-34-24-18(13-31)10-17(11-19(24)28)20-8-9-33-26(35-20)36-23-12-21(25(39)32-5)38(37-23)14-22(29)30/h8-12,22,34H,14-16H2,1-7H3,(H,32,39)(H,33,35,36,37)/q-1/t28-/m1/s1
InChIKeySASJOLISRDTRDQ-MUUNZHRXSA-N
XLogP5.29
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146572459
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733
(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
5-[2-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580882
5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427921
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-4-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428249
6-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 155110733
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428287
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N,1-trimethylpyrazole-3-carboxamide
CID 145428092
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428219
(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428079
3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268908

Frequently Asked Questions

What is the IUPAC name of CID 148718609?
The IUPAC name of CID 148718609 (CID 148718609) is not available.
What is the SMILES notation for CID 148718609?
The canonical SMILES for CID 148718609 is CNC(=O)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si-](C)(C)C(C)(C)C)CN4)n2)nn1CC(F)F.
What is the InChIKey of CID 148718609?
The InChIKey is SASJOLISRDTRDQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H36F2N8O2Si/c1-27(2,3)41(6,7)40-16-28(4)15-34-24-18(13-31)10-17(11-19(24)28)20-8-9-33-26(35-20)36-23-12-21(25(39)32-5)38(37-23)14-22(29)30/h8-12,22,34H,14-16H2,1-7H3,(H,32,39)(H,33,35,36,37)/q-1/t28-/m1/s1.
What are the key properties of CID 148718609?
CID 148718609 has a molecular weight of 582.73 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148718609 is sourced from PubChem (CID 148718609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).