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

C22H22ClN7O3S3 — CID 176899763

IUPAC2-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
SMILESCOc1cc(Sc2nnc(N)s2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H22ClN7O3S3/c1-12(2)36(31,32)18-7-5-4-6-16(18)26-19-14(23)11-25-21(28-19)27-15-9-8-13(10-17(15)33-3)34-22-30-29-20(24)35-22/h4-12H,1-3H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyLEBGIEFBIACJSG-UHFFFAOYSA-N
MW564.12 g/mol
LogP5.39
Rot. Bonds9

About 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

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 (PubChem CID 176899763) has the molecular formula C22H22ClN7O3S3 and a molecular weight of 564.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID176899763
Molecular FormulaC22H22ClN7O3S3
Molecular Weight564.12 g/mol
Exact Mass563.06
IUPAC Name2-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
SMILESCOc1cc(Sc2nnc(N)s2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H22ClN7O3S3/c1-12(2)36(31,32)18-7-5-4-6-16(18)26-19-14(23)11-25-21(28-19)27-15-9-8-13(10-17(15)33-3)34-22-30-29-20(24)35-22/h4-12H,1-3H3,(H2,24,29)(H2,25,26,27,28)
InChIKeyLEBGIEFBIACJSG-UHFFFAOYSA-N
XLogP5.39
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide
CID 176899764
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one
CID 155531967
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
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
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449931
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
CID 155541352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Sc2nnc(N)s2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 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?
The InChIKey is LEBGIEFBIACJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3S3/c1-12(2)36(31,32)18-7-5-4-6-16(18)26-19-14(23)11-25-21(28-19)27-15-9-8-13(10-17(15)33-3)34-22-30-29-20(24)35-22/h4-12H,1-3H3,(H2,24,29)(H2,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 564.12 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176899763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).