4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine

C26H37ClN6O2 — CID 177306307

IUPAC4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2nc(C)cc(N3CCN(C4CCNC5CC(Cl)CCC54)CC3)n2)cc(OC)c1
InChIInChI=1S/C26H37ClN6O2/c1-17-12-25(31-26(29-17)30-19-14-20(34-2)16-21(15-19)35-3)33-10-8-32(9-11-33)24-6-7-28-23-13-18(27)4-5-22(23)24/h12,14-16,18,22-24,28H,4-11,13H2,1-3H3,(H,29,30,31)
InChIKeyIBQXTWXAICARHT-UHFFFAOYSA-N
MW501.08 g/mol
LogP3.81
Rot. Bonds6

About 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine

4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine (PubChem CID 177306307) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
PubChem CID177306307
Molecular FormulaC26H37ClN6O2
Molecular Weight501.08 g/mol
Exact Mass500.27
IUPAC Name4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2nc(C)cc(N3CCN(C4CCNC5CC(Cl)CCC54)CC3)n2)cc(OC)c1
InChIInChI=1S/C26H37ClN6O2/c1-17-12-25(31-26(29-17)30-19-14-20(34-2)16-21(15-19)35-3)33-10-8-32(9-11-33)24-6-7-28-23-13-18(27)4-5-22(23)24/h12,14-16,18,22-24,28H,4-11,13H2,1-3H3,(H,29,30,31)
InChIKeyIBQXTWXAICARHT-UHFFFAOYSA-N
XLogP3.81
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.08
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine (CID 177306307) is 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine is COc1cc(Nc2nc(C)cc(N3CCN(C4CCNC5CC(Cl)CCC54)CC3)n2)cc(OC)c1.
What is the InChIKey of 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The InChIKey is IBQXTWXAICARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c1-17-12-25(31-26(29-17)30-19-14-20(34-2)16-21(15-19)35-3)33-10-8-32(9-11-33)24-6-7-28-23-13-18(27)4-5-22(23)24/h12,14-16,18,22-24,28H,4-11,13H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine has a molecular weight of 501.08 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 177306307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).