tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

C112H115F4N29O8 — CID 157299120

IUPACtris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCNC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/3C29H30FN7O2.C25H25FN8O2/c3*30-24-17-32-29(34-27(24)37-18-23(26(31)38)22-10-3-4-11-25(22)37)33-20-8-5-9-21(16-20)35-12-14-36(15-13-35)28(39)19-6-1-2-7-19;1-28-25(36)33-11-9-32(10-12-33)17-6-4-5-16(13-17)30-24-29-14-20(26)23(31-24)34-15-19(22(27)35)18-7-2-3-8-21(18)34/h3*3-5,8-11,16-19H,1-2,6-7,12-15H2,(H2,31,38)(H,32,33,34);2-8,13-15H,9-12H2,1H3,(H2,27,35)(H,28,36)(H,29,30,31)
InChIKeyBBRNBXQEENOFGI-UHFFFAOYSA-N
MW2071.34 g/mol
LogP15.59
Rot. Bonds23

About tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide

tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 157299120) has the molecular formula C112H115F4N29O8 and a molecular weight of 2071.34 g/mol. Its IUPAC name is tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Nametris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID157299120
Molecular FormulaC112H115F4N29O8
Molecular Weight2071.34 g/mol
Exact Mass2069.94
IUPAC Nametris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCNC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12
InChIInChI=1S/3C29H30FN7O2.C25H25FN8O2/c3*30-24-17-32-29(34-27(24)37-18-23(26(31)38)22-10-3-4-11-25(22)37)33-20-8-5-9-21(16-20)35-12-14-36(15-13-35)28(39)19-6-1-2-7-19;1-28-25(36)33-11-9-32(10-12-33)17-6-4-5-16(13-17)30-24-29-14-20(26)23(31-24)34-15-19(22(27)35)18-7-2-3-8-21(18)34/h3*3-5,8-11,16-19H,1-2,6-7,12-15H2,(H2,31,38)(H,32,33,34);2-8,13-15H,9-12H2,1H3,(H2,27,35)(H,28,36)(H,29,30,31)
InChIKeyBBRNBXQEENOFGI-UHFFFAOYSA-N
XLogP15.59
TPSA449.55 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002071.34
LogP ≤ 515.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 157299120) is tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is CNC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-n4cc(C(N)=O)c5ccccc54)n3)c2)CC1.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.NC(=O)c1cn(-c2nc(Nc3cccc(N4CCN(C(=O)C5CCCC5)CC4)c3)ncc2F)c2ccccc12.
What is the InChIKey of tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is BBRNBXQEENOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H30FN7O2.C25H25FN8O2/c3*30-24-17-32-29(34-27(24)37-18-23(26(31)38)22-10-3-4-11-25(22)37)33-20-8-5-9-21(16-20)35-12-14-36(15-13-35)28(39)19-6-1-2-7-19;1-28-25(36)33-11-9-32(10-12-33)17-6-4-5-16(13-17)30-24-29-14-20(26)23(31-24)34-15-19(22(27)35)18-7-2-3-8-21(18)34/h3*3-5,8-11,16-19H,1-2,6-7,12-15H2,(H2,31,38)(H,32,33,34);2-8,13-15H,9-12H2,1H3,(H2,27,35)(H,28,36)(H,29,30,31).
What are the key properties of tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide?
tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 2071.34 g/mol, XLogP of 15.59, 23 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[2-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]anilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide);1-[5-fluoro-2-[3-[4-(methylcarbamoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 157299120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).