CID 88854431

C22H25BClN4O4PS — CID 88854431

IUPAC—
SMILES[B]c1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H25BClN4O4PS/c1-13(2)34(30,31)20-10-14(23)6-8-18(20)26-21-16(24)12-25-22(28-21)27-17-9-7-15(33(4,5)29)11-19(17)32-3/h6-13H,1-5H3,(H2,25,26,27,28)
InChIKeyYSAOUMIGXJYKJH-UHFFFAOYSA-N
MW518.77 g/mol
LogP3.85
Rot. Bonds8

About CID 88854431

CID 88854431 (PubChem CID 88854431) has the molecular formula C22H25BClN4O4PS and a molecular weight of 518.77 g/mol.

Molecular Properties

Compound NameCID 88854431
PubChem CID88854431
Molecular FormulaC22H25BClN4O4PS
Molecular Weight518.77 g/mol
Exact Mass518.11
IUPAC Name—
SMILES[B]c1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C22H25BClN4O4PS/c1-13(2)34(30,31)20-10-14(23)6-8-18(20)26-21-16(24)12-25-22(28-21)27-17-9-7-15(33(4,5)29)11-19(17)32-3/h6-13H,1-5H3,(H2,25,26,27,28)
InChIKeyYSAOUMIGXJYKJH-UHFFFAOYSA-N
XLogP3.85
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.77
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158562660
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 141458133
2-N-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176899763
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine
CID 154377395
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281

Frequently Asked Questions

What is the IUPAC name of CID 88854431?
The IUPAC name of CID 88854431 (CID 88854431) is not available.
What is the SMILES notation for CID 88854431?
The canonical SMILES for CID 88854431 is [B]c1ccc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3OC)ncc2Cl)c(S(=O)(=O)C(C)C)c1.
What is the InChIKey of CID 88854431?
The InChIKey is YSAOUMIGXJYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BClN4O4PS/c1-13(2)34(30,31)20-10-14(23)6-8-18(20)26-21-16(24)12-25-22(28-21)27-17-9-7-15(33(4,5)29)11-19(17)32-3/h6-13H,1-5H3,(H2,25,26,27,28).
What are the key properties of CID 88854431?
CID 88854431 has a molecular weight of 518.77 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88854431 is sourced from PubChem (CID 88854431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).