2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

C107H107N19O9 — CID 158041780

About 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 158041780) has the molecular formula C107H107N19O9 and a molecular weight of 1803.16 g/mol. Its IUPAC name is 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
• PubChem CID: 158041780
• Molecular Formula: C107H107N19O9
• Molecular Weight: 1803.16 g/mol
• Exact Mass: 1801.85
• IUPAC Name: 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.O=C(O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1
• InChI: InChI=1S/C43H45N7O4.C38H35N7O2.C26H27N5O3/c1-43(2,3)54-42(53)48-37-19-18-30(29-12-6-4-7-13-29)24-38(37)47-40(52)32-27-45-41(46-28-32)50(33-14-8-5-9-15-33)34-20-22-49(23-21-34)39(51)25-31-26-44-36-17-11-10-16-35(31)36;39-33-16-15-27(26-9-3-1-4-10-26)21-35(33)43-37(47)29-24-41-38(42-25-29)45(30-11-5-2-6-12-30)31-17-19-44(20-18-31)36(46)22-28-23-40-34-14-8-7-13-32(28)34;32-24(14-18-15-27-23-9-5-4-8-22(18)23)30-12-10-21(11-13-30)31(20-6-2-1-3-7-20)26-28-16-19(17-29-26)25(33)34/h4-19,24,26-28,34-36,44H,20-23,25H2,1-3H3,(H,47,52)(H,48,53);1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47);1-9,15-17,21-23,27H,10-14H2,(H,33,34)
• InChIKey: FIKZOAJCKNWBFL-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 347.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.16
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The IUPAC name of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 158041780) is 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

What is the SMILES notation for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The canonical SMILES for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.O=C(O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1.

What is the InChIKey of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

The InChIKey is FIKZOAJCKNWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O4.C38H35N7O2.C26H27N5O3/c1-43(2,3)54-42(53)48-37-19-18-30(29-12-6-4-7-13-29)24-38(37)47-40(52)32-27-45-41(46-28-32)50(33-14-8-5-9-15-33)34-20-22-49(23-21-34)39(51)25-31-26-44-36-17-11-10-16-35(31)36;39-33-16-15-27(26-9-3-1-4-10-26)21-35(33)43-37(47)29-24-41-38(42-25-29)45(30-11-5-2-6-12-30)31-17-19-44(20-18-31)36(46)22-28-23-40-34-14-8-7-13-32(28)34;32-24(14-18-15-27-23-9-5-4-8-22(18)23)30-12-10-21(11-13-30)31(20-6-2-1-3-7-20)26-28-16-19(17-29-26)25(33)34/h4-19,24,26-28,34-36,44H,20-23,25H2,1-3H3,(H,47,52)(H,48,53);1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47);1-9,15-17,21-23,27H,10-14H2,(H,33,34).

What are the key properties of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?

2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 1803.16 g/mol, XLogP of 17.98, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 158041780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).