CID 123750180

C20H13Cl2F3N4SSi — CID 123750180

IUPAC—
SMILESC[Si]c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C20H13Cl2F3N4SSi/c1-31-19-28-17(26-11-7-5-10(6-8-11)20(23,24)25)16-18(29-19)30-15(27-16)9-12-13(21)3-2-4-14(12)22/h2-8H,9H2,1H3,(H,26,28,29)
InChIKeyDHKKGACUJHGJFC-UHFFFAOYSA-N
MW497.41 g/mol
LogP6.12
Rot. Bonds5

About CID 123750180

CID 123750180 (PubChem CID 123750180) has the molecular formula C20H13Cl2F3N4SSi and a molecular weight of 497.41 g/mol.

Molecular Properties

Compound NameCID 123750180
PubChem CID123750180
Molecular FormulaC20H13Cl2F3N4SSi
Molecular Weight497.41 g/mol
Exact Mass496.00
IUPAC Name—
SMILESC[Si]c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C20H13Cl2F3N4SSi/c1-31-19-28-17(26-11-7-5-10(6-8-11)20(23,24)25)16-18(29-19)30-15(27-16)9-12-13(21)3-2-4-14(12)22/h2-8H,9H2,1H3,(H,26,28,29)
InChIKeyDHKKGACUJHGJFC-UHFFFAOYSA-N
XLogP6.12
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-5-N-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 143821795
2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 163910096
2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
CID 42642252
2-[(2,6-dichlorophenyl)methyl]-N-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641006
methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
CID 42642588
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641120
N-(4-tert-butylphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641231
5-N-(cyclopropylmethyl)-2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
CID 24883353
6-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 153247661
2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883351

Frequently Asked Questions

What is the IUPAC name of CID 123750180?
The IUPAC name of CID 123750180 (CID 123750180) is not available.
What is the SMILES notation for CID 123750180?
The canonical SMILES for CID 123750180 is C[Si]c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1.
What is the InChIKey of CID 123750180?
The InChIKey is DHKKGACUJHGJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4SSi/c1-31-19-28-17(26-11-7-5-10(6-8-11)20(23,24)25)16-18(29-19)30-15(27-16)9-12-13(21)3-2-4-14(12)22/h2-8H,9H2,1H3,(H,26,28,29).
What are the key properties of CID 123750180?
CID 123750180 has a molecular weight of 497.41 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123750180 is sourced from PubChem (CID 123750180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).