2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide

C26H30N6O4S2 — CID 138721923

IUPAC2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1
InChIInChI=1S/C26H30N6O4S2/c1-16(2)38(34,35)22-9-7-6-8-18(22)28-25-24-19(12-13-37-24)29-26(31-25)30-20-14-17(10-11-21(20)36-5)27-23(33)15-32(3)4/h6-14,16H,15H2,1-5H3,(H,27,33)(H2,28,29,30,31)
InChIKeyYAHHELYZFYDCTD-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.87
Rot. Bonds10

About 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide

2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 138721923) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID138721923
Molecular FormulaC26H30N6O4S2
Molecular Weight554.70 g/mol
Exact Mass554.18
IUPAC Name2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1
InChIInChI=1S/C26H30N6O4S2/c1-16(2)38(34,35)22-9-7-6-8-18(22)28-25-24-19(12-13-37-24)29-26(31-25)30-20-14-17(10-11-21(20)36-5)27-23(33)15-32(3)4/h6-14,16H,15H2,1-5H3,(H,27,33)(H2,28,29,30,31)
InChIKeyYAHHELYZFYDCTD-UHFFFAOYSA-N
XLogP4.87
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 138721256
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
N-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306236
2-N-(5-morpholin-4-yl-2-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256325
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
CID 155547167
N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155424753

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide (CID 138721923) is 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide is COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1.
What is the InChIKey of 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is YAHHELYZFYDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-16(2)38(34,35)22-9-7-6-8-18(22)28-25-24-19(12-13-37-24)29-26(31-25)30-20-14-17(10-11-21(20)36-5)27-23(33)15-32(3)4/h6-14,16H,15H2,1-5H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 554.70 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 138721923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).