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

C38H35N7O2 — CID 121405178

IUPACN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C38H35N7O2/c39-33-16-15-27(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/h1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47)
InChIKeyYIHUJIOWLFGVME-UHFFFAOYSA-N
MW621.75 g/mol
LogP6.83
Rot. Bonds8

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

N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide (PubChem CID 121405178) has the molecular formula C38H35N7O2 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
PubChem CID121405178
Molecular FormulaC38H35N7O2
Molecular Weight621.75 g/mol
Exact Mass621.29
IUPAC NameN-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C38H35N7O2/c39-33-16-15-27(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/h1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47)
InChIKeyYIHUJIOWLFGVME-UHFFFAOYSA-N
XLogP6.83
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(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-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide (CID 121405178) is N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(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-(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-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide is Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
The InChIKey is YIHUJIOWLFGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O2/c39-33-16-15-27(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/h1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47).
What are the key properties of N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide?
N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide has a molecular weight of 621.75 g/mol, XLogP of 6.83, 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-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 121405178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).