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

C24H26Cl2N6 — CID 118025385

IUPACN-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCl.Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C24H25ClN6.ClH/c25-21-14-28-24(30-23(21)20-13-27-22-4-2-1-3-19(20)22)29-18-9-11-31(12-10-18)15-16-5-7-17(26)8-6-16;/h1-8,13-14,18,27H,9-12,15,26H2,(H,28,29,30);1H
InChIKeyOZMROOQFLCRPAG-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.36
Rot. Bonds5

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

N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 118025385) has the molecular formula C24H26Cl2N6 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
PubChem CID118025385
Molecular FormulaC24H26Cl2N6
Molecular Weight469.42 g/mol
Exact Mass468.16
IUPAC NameN-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCl.Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1
InChIInChI=1S/C24H25ClN6.ClH/c25-21-14-28-24(30-23(21)20-13-27-22-4-2-1-3-19(20)22)29-18-9-11-31(12-10-18)15-16-5-7-17(26)8-6-16;/h1-8,13-14,18,27H,9-12,15,26H2,(H,28,29,30);1H
InChIKeyOZMROOQFLCRPAG-UHFFFAOYSA-N
XLogP5.36
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride (CID 118025385) is N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride is Cl.Nc1ccc(CN2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1.
What is the InChIKey of N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is OZMROOQFLCRPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6.ClH/c25-21-14-28-24(30-23(21)20-13-27-22-4-2-1-3-19(20)22)29-18-9-11-31(12-10-18)15-16-5-7-17(26)8-6-16;/h1-8,13-14,18,27H,9-12,15,26H2,(H,28,29,30);1H.
What are the key properties of N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride?
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 469.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 118025385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).