1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea

C60H73N15O9S3 — CID 165110072

IUPAC1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea
SMILESCN1CCN(c2cncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.Cc1cc(N(C)C)nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.Cc1ncc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H28N6O3S.C20H25N5O3S.C18H20N4O3S/c1-27-8-10-28(11-9-27)19-13-23-14-20(24-19)32(30,31)26-22(29)25-21-17-6-2-4-15(17)12-16-5-3-7-18(16)21;1-12-10-17(25(2)3)22-20(21-12)29(27,28)24-19(26)23-18-15-8-4-6-13(15)11-14-7-5-9-16(14)18;1-11-19-9-14(10-20-11)26(24,25)22-18(23)21-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h12-14H,2-11H2,1H3,(H2,25,26,29);10-11H,4-9H2,1-3H3,(H2,23,24,26);8-10H,2-7H2,1H3,(H2,21,22,23)
InChIKeyZUJZWSUHHSPRHQ-UHFFFAOYSA-N
MW1244.54 g/mol
LogP6.33
Rot. Bonds11

About 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea

1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea (PubChem CID 165110072) has the molecular formula C60H73N15O9S3 and a molecular weight of 1244.54 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea
PubChem CID165110072
Molecular FormulaC60H73N15O9S3
Molecular Weight1244.54 g/mol
Exact Mass1243.49
IUPAC Name1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea
SMILESCN1CCN(c2cncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.Cc1cc(N(C)C)nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.Cc1ncc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H28N6O3S.C20H25N5O3S.C18H20N4O3S/c1-27-8-10-28(11-9-27)19-13-23-14-20(24-19)32(30,31)26-22(29)25-21-17-6-2-4-15(17)12-16-5-3-7-18(16)21;1-12-10-17(25(2)3)22-20(21-12)29(27,28)24-19(26)23-18-15-8-4-6-13(15)11-14-7-5-9-16(14)18;1-11-19-9-14(10-20-11)26(24,25)22-18(23)21-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h12-14H,2-11H2,1H3,(H2,25,26,29);10-11H,4-9H2,1-3H3,(H2,23,24,26);8-10H,2-7H2,1H3,(H2,21,22,23)
InChIKeyZUJZWSUHHSPRHQ-UHFFFAOYSA-N
XLogP6.33
TPSA312.87 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.54
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea?
The IUPAC name of 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea (CID 165110072) is 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea?
The canonical SMILES for 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea is CN1CCN(c2cncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.Cc1cc(N(C)C)nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.Cc1ncc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea?
The InChIKey is ZUJZWSUHHSPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S.C20H25N5O3S.C18H20N4O3S/c1-27-8-10-28(11-9-27)19-13-23-14-20(24-19)32(30,31)26-22(29)25-21-17-6-2-4-15(17)12-16-5-3-7-18(16)21;1-12-10-17(25(2)3)22-20(21-12)29(27,28)24-19(26)23-18-15-8-4-6-13(15)11-14-7-5-9-16(14)18;1-11-19-9-14(10-20-11)26(24,25)22-18(23)21-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h12-14H,2-11H2,1H3,(H2,25,26,29);10-11H,4-9H2,1-3H3,(H2,23,24,26);8-10H,2-7H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea?
1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea has a molecular weight of 1244.54 g/mol, XLogP of 6.33, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-5-yl)sulfonylurea is sourced from PubChem (CID 165110072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).