CID 174094851

C23H22BClN8S — CID 174094851

IUPAC—
SMILES[B]c1cn2c(N3CCC4(CC3)Cc3ncccc3C4N)ncc(Sc3ccnc(N)c3Cl)c2n1
InChIInChI=1S/C23H22BClN8S/c24-17-12-33-21(31-17)16(34-15-3-7-29-20(27)18(15)25)11-30-22(33)32-8-4-23(5-9-32)10-14-13(19(23)26)2-1-6-28-14/h1-3,6-7,11-12,19H,4-5,8-10,26H2,(H2,27,29)
InChIKeyZGCKVRCIKSIAIF-UHFFFAOYSA-N
MW488.82 g/mol
LogP2.54
Rot. Bonds3

About CID 174094851

CID 174094851 (PubChem CID 174094851) has the molecular formula C23H22BClN8S and a molecular weight of 488.82 g/mol.

Molecular Properties

Compound NameCID 174094851
PubChem CID174094851
Molecular FormulaC23H22BClN8S
Molecular Weight488.82 g/mol
Exact Mass488.15
IUPAC Name—
SMILES[B]c1cn2c(N3CCC4(CC3)Cc3ncccc3C4N)ncc(Sc3ccnc(N)c3Cl)c2n1
InChIInChI=1S/C23H22BClN8S/c24-17-12-33-21(31-17)16(34-15-3-7-29-20(27)18(15)25)11-30-22(33)32-8-4-23(5-9-32)10-14-13(19(23)26)2-1-6-28-14/h1-3,6-7,11-12,19H,4-5,8-10,26H2,(H2,27,29)
InChIKeyZGCKVRCIKSIAIF-UHFFFAOYSA-N
XLogP2.54
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-deuterioimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169008421
(5S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-4-deuteriospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169008435
CID 174094860
CID 174094860
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pyrazin-2-one
CID 163362565
N-[(5S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 167295008
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1,2-dihydropyrazin-2-ol
CID 167301574
(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
CID 155184982
3-chloro-4-(5-spiro[5,7-dihydrocyclopenta[b]pyrazine-6,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 155129621
3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
CID 171454612
(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
CID 155591726
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
CID 154662889

Frequently Asked Questions

What is the IUPAC name of CID 174094851?
The IUPAC name of CID 174094851 (CID 174094851) is not available.
What is the SMILES notation for CID 174094851?
The canonical SMILES for CID 174094851 is [B]c1cn2c(N3CCC4(CC3)Cc3ncccc3C4N)ncc(Sc3ccnc(N)c3Cl)c2n1.
What is the InChIKey of CID 174094851?
The InChIKey is ZGCKVRCIKSIAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BClN8S/c24-17-12-33-21(31-17)16(34-15-3-7-29-20(27)18(15)25)11-30-22(33)32-8-4-23(5-9-32)10-14-13(19(23)26)2-1-6-28-14/h1-3,6-7,11-12,19H,4-5,8-10,26H2,(H2,27,29).
What are the key properties of CID 174094851?
CID 174094851 has a molecular weight of 488.82 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174094851 is sourced from PubChem (CID 174094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).