2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide

C122H128N32O6S3 — CID 157430947

IUPAC2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide
SMILESC.C.C.C.C.Cn1ccc2cc(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)ccc21.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc(-c3cccs3)cc2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3cc[nH]c3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3c2Oc2ccccc2S3)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3ccsc23)n1
InChIInChI=1S/C26H22N6O2S.C24H22N6OS.C23H23N7O.C22H21N7O.C22H20N6OS.5CH4/c33-26(31-19-16-28-10-9-20(19)32-14-12-27-13-15-32)18-8-11-29-25(30-18)17-4-3-7-23-24(17)34-21-5-1-2-6-22(21)35-23;31-24(29-20-16-26-9-8-21(20)30-13-11-25-12-14-30)19-7-10-27-23(28-19)18-5-3-17(4-6-18)22-2-1-15-32-22;1-29-11-6-16-14-17(2-3-20(16)29)22-26-8-4-18(27-22)23(31)28-19-15-25-7-5-21(19)30-12-9-24-10-13-30;30-22(28-19-14-24-6-5-20(19)29-11-9-23-10-12-29)17-4-8-26-21(27-17)16-2-1-15-3-7-25-18(15)13-16;29-22(27-18-14-24-7-5-19(18)28-11-9-23-10-12-28)17-4-8-25-21(26-17)16-3-1-2-15-6-13-30-20(15)16;;;;;/h1-11,16,27H,12-15H2,(H,31,33);1-10,15-16,25H,11-14H2,(H,29,31);2-8,11,14-15,24H,9-10,12-13H2,1H3,(H,28,31);1-8,13-14,23,25H,9-12H2,(H,28,30);1-8,13-14,23H,9-12H2,(H,27,29);5*1H4
InChIKeyBQNIKHJKCCXXPE-UHFFFAOYSA-N
MW2234.78 g/mol
LogP20.36
Rot. Bonds21

About 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide

2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 157430947) has the molecular formula C122H128N32O6S3 and a molecular weight of 2234.78 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID157430947
Molecular FormulaC122H128N32O6S3
Molecular Weight2234.78 g/mol
Exact Mass2232.99
IUPAC Name2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide
SMILESC.C.C.C.C.Cn1ccc2cc(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)ccc21.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc(-c3cccs3)cc2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3cc[nH]c3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3c2Oc2ccccc2S3)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3ccsc23)n1
InChIInChI=1S/C26H22N6O2S.C24H22N6OS.C23H23N7O.C22H21N7O.C22H20N6OS.5CH4/c33-26(31-19-16-28-10-9-20(19)32-14-12-27-13-15-32)18-8-11-29-25(30-18)17-4-3-7-23-24(17)34-21-5-1-2-6-22(21)35-23;31-24(29-20-16-26-9-8-21(20)30-13-11-25-12-14-30)19-7-10-27-23(28-19)18-5-3-17(4-6-18)22-2-1-15-32-22;1-29-11-6-16-14-17(2-3-20(16)29)22-26-8-4-18(27-22)23(31)28-19-15-25-7-5-21(19)30-12-9-24-10-13-30;30-22(28-19-14-24-6-5-20(19)29-11-9-23-10-12-29)17-4-8-26-21(27-17)16-2-1-15-3-7-25-18(15)13-16;29-22(27-18-14-24-7-5-19(18)28-11-9-23-10-12-28)17-4-8-25-21(26-17)16-3-1-2-15-6-13-30-20(15)16;;;;;/h1-11,16,27H,12-15H2,(H,31,33);1-10,15-16,25H,11-14H2,(H,29,31);2-8,11,14-15,24H,9-10,12-13H2,1H3,(H,28,31);1-8,13-14,23,25H,9-12H2,(H,28,30);1-8,13-14,23H,9-12H2,(H,27,29);5*1H4
InChIKeyBQNIKHJKCCXXPE-UHFFFAOYSA-N
XLogP20.36
TPSA445.15 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002234.78
LogP ≤ 520.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Analyze 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide (CID 157430947) is 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide is C.C.C.C.C.Cn1ccc2cc(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)ccc21.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc(-c3cccs3)cc2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3cc[nH]c3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3c2Oc2ccccc2S3)n1.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2cccc3ccsc23)n1.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is BQNIKHJKCCXXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S.C24H22N6OS.C23H23N7O.C22H21N7O.C22H20N6OS.5CH4/c33-26(31-19-16-28-10-9-20(19)32-14-12-27-13-15-32)18-8-11-29-25(30-18)17-4-3-7-23-24(17)34-21-5-1-2-6-22(21)35-23;31-24(29-20-16-26-9-8-21(20)30-13-11-25-12-14-30)19-7-10-27-23(28-19)18-5-3-17(4-6-18)22-2-1-15-32-22;1-29-11-6-16-14-17(2-3-20(16)29)22-26-8-4-18(27-22)23(31)28-19-15-25-7-5-21(19)30-12-9-24-10-13-30;30-22(28-19-14-24-6-5-20(19)29-11-9-23-10-12-29)17-4-8-26-21(27-17)16-2-1-15-3-7-25-18(15)13-16;29-22(27-18-14-24-7-5-19(18)28-11-9-23-10-12-28)17-4-8-25-21(26-17)16-3-1-2-15-6-13-30-20(15)16;;;;;/h1-11,16,27H,12-15H2,(H,31,33);1-10,15-16,25H,11-14H2,(H,29,31);2-8,11,14-15,24H,9-10,12-13H2,1H3,(H,28,31);1-8,13-14,23,25H,9-12H2,(H,28,30);1-8,13-14,23H,9-12H2,(H,27,29);5*1H4.
What are the key properties of 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide?
2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 2234.78 g/mol, XLogP of 20.36, 21 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(1H-indol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane;2-(1-methylindol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-phenoxathiin-4-yl-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-(4-thiophen-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 157430947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).