4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C94H100N20O7 — CID 161442208

IUPAC4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2(CO)CCCC2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC(O)c2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC2CCCO2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCc2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C25H25N5O2.C24H23N5O.C23H27N5O2.C22H25N5O2/c1-16-22(20-13-14-26-25(30-20)29-19-11-7-4-8-12-19)17(2)28-23(16)24(32)27-15-21(31)18-9-5-3-6-10-18;1-16-21(20-13-14-25-24(29-20)28-19-11-7-4-8-12-19)17(2)27-22(16)23(30)26-15-18-9-5-3-6-10-18;1-15-19(18-10-13-24-22(27-18)26-17-8-4-3-5-9-17)16(2)25-20(15)21(30)28-23(14-29)11-6-7-12-23;1-14-19(15(2)25-20(14)21(28)24-13-17-9-6-12-29-17)18-10-11-23-22(27-18)26-16-7-4-3-5-8-16/h3-14,21,28,31H,15H2,1-2H3,(H,27,32)(H,26,29,30);3-14,27H,15H2,1-2H3,(H,26,30)(H,25,28,29);3-5,8-10,13,25,29H,6-7,11-12,14H2,1-2H3,(H,28,30)(H,24,26,27);3-5,7-8,10-11,17,25H,6,9,12-13H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyVZKRZJJKVUIMLZ-UHFFFAOYSA-N
MW1621.97 g/mol
LogP16.67
Rot. Bonds25

About 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 161442208) has the molecular formula C94H100N20O7 and a molecular weight of 1621.97 g/mol. Its IUPAC name is 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID161442208
Molecular FormulaC94H100N20O7
Molecular Weight1621.97 g/mol
Exact Mass1620.81
IUPAC Name4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2(CO)CCCC2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC(O)c2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC2CCCO2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCc2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C25H25N5O2.C24H23N5O.C23H27N5O2.C22H25N5O2/c1-16-22(20-13-14-26-25(30-20)29-19-11-7-4-8-12-19)17(2)28-23(16)24(32)27-15-21(31)18-9-5-3-6-10-18;1-16-21(20-13-14-25-24(29-20)28-19-11-7-4-8-12-19)17(2)27-22(16)23(30)26-15-18-9-5-3-6-10-18;1-15-19(18-10-13-24-22(27-18)26-17-8-4-3-5-9-17)16(2)25-20(15)21(30)28-23(14-29)11-6-7-12-23;1-14-19(15(2)25-20(14)21(28)24-13-17-9-6-12-29-17)18-10-11-23-22(27-18)26-16-7-4-3-5-8-16/h3-14,21,28,31H,15H2,1-2H3,(H,27,32)(H,26,29,30);3-14,27H,15H2,1-2H3,(H,26,30)(H,25,28,29);3-5,8-10,13,25,29H,6-7,11-12,14H2,1-2H3,(H,28,30)(H,24,26,27);3-5,7-8,10-11,17,25H,6,9,12-13H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyVZKRZJJKVUIMLZ-UHFFFAOYSA-N
XLogP16.67
TPSA380.49 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.97
LogP ≤ 516.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 161442208) is 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC2(CO)CCCC2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC(O)c2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCC2CCCO2)c(C)c1-c1ccnc(Nc2ccccc2)n1.Cc1[nH]c(C(=O)NCc2ccccc2)c(C)c1-c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is VZKRZJJKVUIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C24H23N5O.C23H27N5O2.C22H25N5O2/c1-16-22(20-13-14-26-25(30-20)29-19-11-7-4-8-12-19)17(2)28-23(16)24(32)27-15-21(31)18-9-5-3-6-10-18;1-16-21(20-13-14-25-24(29-20)28-19-11-7-4-8-12-19)17(2)27-22(16)23(30)26-15-18-9-5-3-6-10-18;1-15-19(18-10-13-24-22(27-18)26-17-8-4-3-5-9-17)16(2)25-20(15)21(30)28-23(14-29)11-6-7-12-23;1-14-19(15(2)25-20(14)21(28)24-13-17-9-6-12-29-17)18-10-11-23-22(27-18)26-16-7-4-3-5-8-16/h3-14,21,28,31H,15H2,1-2H3,(H,27,32)(H,26,29,30);3-14,27H,15H2,1-2H3,(H,26,30)(H,25,28,29);3-5,8-10,13,25,29H,6-7,11-12,14H2,1-2H3,(H,28,30)(H,24,26,27);3-5,7-8,10-11,17,25H,6,9,12-13H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 1621.97 g/mol, XLogP of 16.67, 25 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidin-4-yl)-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-anilinopyrimidin-4-yl)-N-(2-hydroxy-2-phenylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 161442208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).