[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

C52H43N15O2S — CID 137387806

IUPAC[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cnc(-c2ccc3cc(-c4nccs4)[nH]c3c2)nc1Nc1ccc(-c2cn[nH]c2)cc1-c1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(C(=O)N4CCNC[C@H]4C)[nH]c3c2)n1
InChIInChI=1S/C52H43N15O2S/c1-29-23-53-13-15-67(29)52(68)45-19-33-4-6-35(21-42(33)62-45)49-64-43(22-47(65-49)60-38-10-7-30(8-11-38)36-24-56-57-25-36)39-17-31(37-26-58-59-27-37)9-12-40(39)63-50-46(69-2)28-55-48(66-50)34-5-3-32-18-44(61-41(32)20-34)51-54-14-16-70-51/h3-12,14,16-22,24-29,53,61-62H,13,15,23H2,1-2H3,(H,56,57)(H,58,59)(H,55,63,66)(H,60,64,65)/t29-/m1/s1
InChIKeyYDBNPNYPWLVXOY-GDLZYMKVSA-N
MW942.09 g/mol
LogP10.06
Rot. Bonds12

About [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 137387806) has the molecular formula C52H43N15O2S and a molecular weight of 942.09 g/mol. Its IUPAC name is [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID137387806
Molecular FormulaC52H43N15O2S
Molecular Weight942.09 g/mol
Exact Mass941.34
IUPAC Name[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cnc(-c2ccc3cc(-c4nccs4)[nH]c3c2)nc1Nc1ccc(-c2cn[nH]c2)cc1-c1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(C(=O)N4CCNC[C@H]4C)[nH]c3c2)n1
InChIInChI=1S/C52H43N15O2S/c1-29-23-53-13-15-67(29)52(68)45-19-33-4-6-35(21-42(33)62-45)49-64-43(22-47(65-49)60-38-10-7-30(8-11-38)36-24-56-57-25-36)39-17-31(37-26-58-59-27-37)9-12-40(39)63-50-46(69-2)28-55-48(66-50)34-5-3-32-18-44(61-41(32)20-34)51-54-14-16-70-51/h3-12,14,16-22,24-29,53,61-62H,13,15,23H2,1-2H3,(H,56,57)(H,58,59)(H,55,63,66)(H,60,64,65)/t29-/m1/s1
InChIKeyYDBNPNYPWLVXOY-GDLZYMKVSA-N
XLogP10.06
TPSA219.02 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.09
LogP ≤ 510.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (CID 137387806) is [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is COc1cnc(-c2ccc3cc(-c4nccs4)[nH]c3c2)nc1Nc1ccc(-c2cn[nH]c2)cc1-c1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(C(=O)N4CCNC[C@H]4C)[nH]c3c2)n1.
What is the InChIKey of [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is YDBNPNYPWLVXOY-GDLZYMKVSA-N. The full InChI is InChI=1S/C52H43N15O2S/c1-29-23-53-13-15-67(29)52(68)45-19-33-4-6-35(21-42(33)62-45)49-64-43(22-47(65-49)60-38-10-7-30(8-11-38)36-24-56-57-25-36)39-17-31(37-26-58-59-27-37)9-12-40(39)63-50-46(69-2)28-55-48(66-50)34-5-3-32-18-44(61-41(32)20-34)51-54-14-16-70-51/h3-12,14,16-22,24-29,53,61-62H,13,15,23H2,1-2H3,(H,56,57)(H,58,59)(H,55,63,66)(H,60,64,65)/t29-/m1/s1.
What are the key properties of [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone?
[6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone has a molecular weight of 942.09 g/mol, XLogP of 10.06, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-[[5-methoxy-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-6-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 137387806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).