4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C23H26N6O4S2 — CID 25066178

IUPAC4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc3c(c2)C(NS(=O)(=O)C2CC2)CC3)nc1Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N6O4S2/c1-14-13-25-23(28-22(14)26-16-5-7-18(8-6-16)34(24,30)31)27-17-4-2-15-3-11-21(20(15)12-17)29-35(32,33)19-9-10-19/h2,4-8,12-13,19,21,29H,3,9-11H2,1H3,(H2,24,30,31)(H2,25,26,27,28)
InChIKeyIPONVKLRLDBSCL-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.99
Rot. Bonds8

About 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 25066178) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID25066178
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc3c(c2)C(NS(=O)(=O)C2CC2)CC3)nc1Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N6O4S2/c1-14-13-25-23(28-22(14)26-16-5-7-18(8-6-16)34(24,30)31)27-17-4-2-15-3-11-21(20(15)12-17)29-35(32,33)19-9-10-19/h2,4-8,12-13,19,21,29H,3,9-11H2,1H3,(H2,24,30,31)(H2,25,26,27,28)
InChIKeyIPONVKLRLDBSCL-UHFFFAOYSA-N
XLogP2.99
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
5-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69263730
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 25066178) is 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc3c(c2)C(NS(=O)(=O)C2CC2)CC3)nc1Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is IPONVKLRLDBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-14-13-25-23(28-22(14)26-16-5-7-18(8-6-16)34(24,30)31)27-17-4-2-15-3-11-21(20(15)12-17)29-35(32,33)19-9-10-19/h2,4-8,12-13,19,21,29H,3,9-11H2,1H3,(H2,24,30,31)(H2,25,26,27,28).
What are the key properties of 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(cyclopropylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25066178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).