6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine

C28H27Cl2FN6 — CID 58127219

IUPAC6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine
SMILESFc1cccc(CNc2cccc(-c3cc(CC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C28H27Cl2FN6/c29-24-16-32-22(12-18-7-9-21(10-8-18)36-28-14-26(30)34-17-35-28)13-23(24)25-5-2-6-27(37-25)33-15-19-3-1-4-20(31)11-19/h1-6,11,13-14,16-18,21H,7-10,12,15H2,(H,33,37)(H,34,35,36)
InChIKeyWXQQTMJFOHRASR-UHFFFAOYSA-N
MW537.47 g/mol
LogP7.20
Rot. Bonds8

About 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine

6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine (PubChem CID 58127219) has the molecular formula C28H27Cl2FN6 and a molecular weight of 537.47 g/mol. Its IUPAC name is 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine
PubChem CID58127219
Molecular FormulaC28H27Cl2FN6
Molecular Weight537.47 g/mol
Exact Mass536.17
IUPAC Name6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine
SMILESFc1cccc(CNc2cccc(-c3cc(CC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C28H27Cl2FN6/c29-24-16-32-22(12-18-7-9-21(10-8-18)36-28-14-26(30)34-17-35-28)13-23(24)25-5-2-6-27(37-25)33-15-19-3-1-4-20(31)11-19/h1-6,11,13-14,16-18,21H,7-10,12,15H2,(H,33,37)(H,34,35,36)
InChIKeyWXQQTMJFOHRASR-UHFFFAOYSA-N
XLogP7.20
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

Pexidartinib Hydrochloride
CID 73053710
SD-208
CID 10316032
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362
Pyrazine-Pyridine Biheteroaryl 24
CID 5330363
Pyrazine-Pyridine Biheteroaryl 55
CID 5330383
Pyrazine-Pyridine Biheteroaryl 56
CID 5330390
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine (CID 58127219) is 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine is Fc1cccc(CNc2cccc(-c3cc(CC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1.
What is the InChIKey of 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine?
The InChIKey is WXQQTMJFOHRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6/c29-24-16-32-22(12-18-7-9-21(10-8-18)36-28-14-26(30)34-17-35-28)13-23(24)25-5-2-6-27(37-25)33-15-19-3-1-4-20(31)11-19/h1-6,11,13-14,16-18,21H,7-10,12,15H2,(H,33,37)(H,34,35,36).
What are the key properties of 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine?
6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine has a molecular weight of 537.47 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 58127219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).