5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

C24H23ClN6O2 — CID 118025438

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C24H23ClN6O2/c25-21-14-27-24(29-23(21)20-13-26-22-7-2-1-6-19(20)22)28-17-8-10-30(11-9-17)15-16-4-3-5-18(12-16)31(32)33/h1-7,12-14,17,26H,8-11,15H2,(H,27,28,29)
InChIKeyLVIJHFNHATXOQR-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.26
Rot. Bonds6

About 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 118025438) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID118025438
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C24H23ClN6O2/c25-21-14-27-24(29-23(21)20-13-26-22-7-2-1-6-19(20)22)28-17-8-10-30(11-9-17)15-16-4-3-5-18(12-16)31(32)33/h1-7,12-14,17,26H,8-11,15H2,(H,27,28,29)
InChIKeyLVIJHFNHATXOQR-UHFFFAOYSA-N
XLogP5.26
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (CID 118025438) is 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is O=[N+]([O-])c1cccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is LVIJHFNHATXOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c25-21-14-27-24(29-23(21)20-13-26-22-7-2-1-6-19(20)22)28-17-8-10-30(11-9-17)15-16-4-3-5-18(12-16)31(32)33/h1-7,12-14,17,26H,8-11,15H2,(H,27,28,29).
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 462.94 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118025438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).