4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide

C27H35N7O4S — CID 58137981

IUPAC4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(CS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C27H35N7O4S/c1-18(35)32-12-14-33(15-13-32)22-4-3-5-23-25(22)21(26(28)36)16-34(23)24-10-11-29-27(31-24)30-20-8-6-19(7-9-20)17-39(2,37)38/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,28,36)(H,29,30,31)
InChIKeyPZHVURQKHNNOPK-UHFFFAOYSA-N
MW553.69 g/mol
LogP2.20
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide

4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 58137981) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID58137981
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(CS(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C27H35N7O4S/c1-18(35)32-12-14-33(15-13-32)22-4-3-5-23-25(22)21(26(28)36)16-34(23)24-10-11-29-27(31-24)30-20-8-6-19(7-9-20)17-39(2,37)38/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,28,36)(H,29,30,31)
InChIKeyPZHVURQKHNNOPK-UHFFFAOYSA-N
XLogP2.20
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide (CID 58137981) is 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide is CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(CS(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is PZHVURQKHNNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-18(35)32-12-14-33(15-13-32)22-4-3-5-23-25(22)21(26(28)36)16-34(23)24-10-11-29-27(31-24)30-20-8-6-19(7-9-20)17-39(2,37)38/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,28,36)(H,29,30,31).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide?
4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 58137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).