N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide

C31H48Cl2N6O — CID 137006890

IUPACN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide
SMILESCC1CNc2c(CC(C)(C)C)c(NCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)nn2C1
InChIInChI=1S/C31H48Cl2N6O/c1-22-20-36-30-25(19-31(2,3)4)29(37-39(30)21-22)35-16-17-38(24-8-6-5-7-9-24)28(40)13-15-34-14-12-23-10-11-26(32)27(33)18-23/h10-11,18,22,24,34,36H,5-9,12-17,19-21H2,1-4H3,(H,35,37)
InChIKeyJSZJQQUENMOHRB-UHFFFAOYSA-N
MW591.67 g/mol
LogP6.64
Rot. Bonds12

About N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide (PubChem CID 137006890) has the molecular formula C31H48Cl2N6O and a molecular weight of 591.67 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide
PubChem CID137006890
Molecular FormulaC31H48Cl2N6O
Molecular Weight591.67 g/mol
Exact Mass590.33
IUPAC NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide
SMILESCC1CNc2c(CC(C)(C)C)c(NCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)nn2C1
InChIInChI=1S/C31H48Cl2N6O/c1-22-20-36-30-25(19-31(2,3)4)29(37-39(30)21-22)35-16-17-38(24-8-6-5-7-9-24)28(40)13-15-34-14-12-23-10-11-26(32)27(33)18-23/h10-11,18,22,24,34,36H,5-9,12-17,19-21H2,1-4H3,(H,35,37)
InChIKeyJSZJQQUENMOHRB-UHFFFAOYSA-N
XLogP6.64
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide (CID 137006890) is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide is CC1CNc2c(CC(C)(C)C)c(NCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)nn2C1.
What is the InChIKey of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide?
The InChIKey is JSZJQQUENMOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48Cl2N6O/c1-22-20-36-30-25(19-31(2,3)4)29(37-39(30)21-22)35-16-17-38(24-8-6-5-7-9-24)28(40)13-15-34-14-12-23-10-11-26(32)27(33)18-23/h10-11,18,22,24,34,36H,5-9,12-17,19-21H2,1-4H3,(H,35,37).
What are the key properties of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide?
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide has a molecular weight of 591.67 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide is sourced from PubChem (CID 137006890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).