N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide

C39H37N7O2 — CID 121403598

IUPACN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CC1
InChIInChI=1S/C39H37N7O2/c1-26-33(32-14-8-9-15-35(32)43-26)23-37(47)45-20-18-31(19-21-45)46(30-12-6-3-7-13-30)39-41-24-29(25-42-39)38(48)44-36-22-28(16-17-34(36)40)27-10-4-2-5-11-27/h2-17,22,24-25,31,43H,18-21,23,40H2,1H3,(H,44,48)
InChIKeyUWSJOOZMJOPTSB-UHFFFAOYSA-N
MW635.77 g/mol
LogP7.14
Rot. Bonds8

About N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide

N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide (PubChem CID 121403598) has the molecular formula C39H37N7O2 and a molecular weight of 635.77 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
PubChem CID121403598
Molecular FormulaC39H37N7O2
Molecular Weight635.77 g/mol
Exact Mass635.30
IUPAC NameN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CC1
InChIInChI=1S/C39H37N7O2/c1-26-33(32-14-8-9-15-35(32)43-26)23-37(47)45-20-18-31(19-21-45)46(30-12-6-3-7-13-30)39-41-24-29(25-42-39)38(48)44-36-22-28(16-17-34(36)40)27-10-4-2-5-11-27/h2-17,22,24-25,31,43H,18-21,23,40H2,1H3,(H,44,48)
InChIKeyUWSJOOZMJOPTSB-UHFFFAOYSA-N
XLogP7.14
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide (CID 121403598) is N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide is Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CC1.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
The InChIKey is UWSJOOZMJOPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O2/c1-26-33(32-14-8-9-15-35(32)43-26)23-37(47)45-20-18-31(19-21-45)46(30-12-6-3-7-13-30)39-41-24-29(25-42-39)38(48)44-36-22-28(16-17-34(36)40)27-10-4-2-5-11-27/h2-17,22,24-25,31,43H,18-21,23,40H2,1H3,(H,44,48).
What are the key properties of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide has a molecular weight of 635.77 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 121403598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).