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

C26H29N7O4S2 — CID 139306236

IUPACN-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1nc(Nc3cccc(NS(C)(=O)=O)c3)c3sccc3n1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H29N7O4S2/c1-32(2)15-23(34)33-10-8-16-12-22(37-3)20(14-21(16)33)29-26-28-19-9-11-38-24(19)25(30-26)27-17-6-5-7-18(13-17)31-39(4,35)36/h5-7,9,11-14,31H,8,10,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHRWKIKCUTQQRNM-UHFFFAOYSA-N
MW567.70 g/mol
LogP4.01
Rot. Bonds9

About 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

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 (PubChem CID 139306236) has the molecular formula C26H29N7O4S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID139306236
Molecular FormulaC26H29N7O4S2
Molecular Weight567.70 g/mol
Exact Mass567.17
IUPAC NameN-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1nc(Nc3cccc(NS(C)(=O)=O)c3)c3sccc3n1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H29N7O4S2/c1-32(2)15-23(34)33-10-8-16-12-22(37-3)20(14-21(16)33)29-26-28-19-9-11-38-24(19)25(30-26)27-17-6-5-7-18(13-17)31-39(4,35)36/h5-7,9,11-14,31H,8,10,15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHRWKIKCUTQQRNM-UHFFFAOYSA-N
XLogP4.01
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162672608
methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162643440
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59442003
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 59441745
N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306022
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
CID 143761131
5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde
CID 142284854
2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 138721923
3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 90904199
2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 176892892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1nc(Nc3cccc(NS(C)(=O)=O)c3)c3sccc3n1)N(C(=O)CN(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is HRWKIKCUTQQRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S2/c1-32(2)15-23(34)33-10-8-16-12-22(37-3)20(14-21(16)33)29-26-28-19-9-11-38-24(19)25(30-26)27-17-6-5-7-18(13-17)31-39(4,35)36/h5-7,9,11-14,31H,8,10,15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 567.70 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139306236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).