CID 174094860

C23H22BClN8S — CID 174094860

IUPAC—
SMILES[B]c1ccnc2c1C(N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C23H22BClN8S/c24-13-1-5-28-14-11-23(19(26)17(13)14)3-8-32(9-4-23)22-31-12-16(21-30-7-10-33(21)22)34-15-2-6-29-20(27)18(15)25/h1-2,5-7,10,12,19H,3-4,8-9,11,26H2,(H2,27,29)
InChIKeyUYTJEGOZQQYQKS-UHFFFAOYSA-N
MW488.82 g/mol
LogP2.54
Rot. Bonds3

About CID 174094860

CID 174094860 (PubChem CID 174094860) has the molecular formula C23H22BClN8S and a molecular weight of 488.82 g/mol.

Molecular Properties

Compound NameCID 174094860
PubChem CID174094860
Molecular FormulaC23H22BClN8S
Molecular Weight488.82 g/mol
Exact Mass488.15
IUPAC Name—
SMILES[B]c1ccnc2c1C(N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C23H22BClN8S/c24-13-1-5-28-14-11-23(19(26)17(13)14)3-8-32(9-4-23)22-31-12-16(21-30-7-10-33(21)22)34-15-2-6-29-20(27)18(15)25/h1-2,5-7,10,12,19H,3-4,8-9,11,26H2,(H2,27,29)
InChIKeyUYTJEGOZQQYQKS-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

(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
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
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
CID 174094851
CID 174094851
(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
3-chloro-4-(5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 146482706
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
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
9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
CID 171782764
3-chloro-4-[5-(3-methyl-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 139427326
1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]azetidin-3-ol
CID 155448000
(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

Frequently Asked Questions

What is the IUPAC name of CID 174094860?
The IUPAC name of CID 174094860 (CID 174094860) is not available.
What is the SMILES notation for CID 174094860?
The canonical SMILES for CID 174094860 is [B]c1ccnc2c1C(N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.
What is the InChIKey of CID 174094860?
The InChIKey is UYTJEGOZQQYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BClN8S/c24-13-1-5-28-14-11-23(19(26)17(13)14)3-8-32(9-4-23)22-31-12-16(21-30-7-10-33(21)22)34-15-2-6-29-20(27)18(15)25/h1-2,5-7,10,12,19H,3-4,8-9,11,26H2,(H2,27,29).
What are the key properties of CID 174094860?
CID 174094860 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 174094860 is sourced from PubChem (CID 174094860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).