CID 156662385

C31H39BClN5O3PSi — CID 156662385

IUPAC—
SMILESCc1cc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1
InChIInChI=1S/C31H39BClN5O3PSi/c1-20-12-27(42(6,7)40)24(33)15-26(20)37-29-35-11-10-25(36-29)21-13-22(16-34)28-23(14-21)31(5,17-38(28)32-19-39)18-41-43(8,9)30(2,3)4/h10-15,19H,17-18H2,1-9H3,(H,35,36,37)/t31-/m1/s1
InChIKeyYIZXWYSLGHZNDB-WJOKGBTCSA-N
MW635.01 g/mol
LogP6.88
Rot. Bonds9

About CID 156662385

CID 156662385 (PubChem CID 156662385) has the molecular formula C31H39BClN5O3PSi and a molecular weight of 635.01 g/mol.

Molecular Properties

Compound NameCID 156662385
PubChem CID156662385
Molecular FormulaC31H39BClN5O3PSi
Molecular Weight635.01 g/mol
Exact Mass634.23
IUPAC Name—
SMILESCc1cc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1
InChIInChI=1S/C31H39BClN5O3PSi/c1-20-12-27(42(6,7)40)24(33)15-26(20)37-29-35-11-10-25(36-29)21-13-22(16-34)28-23(14-21)31(5,17-38(28)32-19-39)18-41-43(8,9)30(2,3)4/h10-15,19H,17-18H2,1-9H3,(H,35,36,37)/t31-/m1/s1
InChIKeyYIZXWYSLGHZNDB-WJOKGBTCSA-N
XLogP6.88
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.01
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(6-chloro-2,3-dihydro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580930
5-[2-[5-Chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271011
[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-(5-cyano-2-methylanilino)-5-fluoropyrimidin-4-yl]-3-methyl-2H-indol-1-yl]-methylborinic acid
CID 156662247
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile
CID 160042329
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-7-cyano-3-methyl-2H-indole-1-carboxylate
CID 173703042
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[5-chloro-2-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 173703104
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-(5-cyano-4-fluoro-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 173703115
(3R)-5-[2-[(5-chloro-6-dimethylphosphoryl-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268847
5-[2-(2,5-Dichloroanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270720
5-[2-(5-Chloro-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270743
tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
CID 130270768
tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
CID 130270815

Frequently Asked Questions

What is the IUPAC name of CID 156662385?
The IUPAC name of CID 156662385 (CID 156662385) is not available.
What is the SMILES notation for CID 156662385?
The canonical SMILES for CID 156662385 is Cc1cc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3[B]C=O)n1.
What is the InChIKey of CID 156662385?
The InChIKey is YIZXWYSLGHZNDB-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H39BClN5O3PSi/c1-20-12-27(42(6,7)40)24(33)15-26(20)37-29-35-11-10-25(36-29)21-13-22(16-34)28-23(14-21)31(5,17-38(28)32-19-39)18-41-43(8,9)30(2,3)4/h10-15,19H,17-18H2,1-9H3,(H,35,36,37)/t31-/m1/s1.
What are the key properties of CID 156662385?
CID 156662385 has a molecular weight of 635.01 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662385 is sourced from PubChem (CID 156662385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).