2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine

C23H30ClN5 — CID 175857986

IUPAC2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
SMILESCN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC3CC3)c2)CC1
InChIInChI=1S/C23H30ClN5/c1-28(2)14-17-6-9-21(10-7-17)27-22-11-23(24)25-13-20(22)8-5-19-12-26-29(16-19)15-18-3-4-18/h11-13,16-18,21H,3-4,6-7,9-10,14-15H2,1-2H3,(H,25,27)
InChIKeyHBIWTUSTLPMUDB-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.27
Rot. Bonds6

About 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine

2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine (PubChem CID 175857986) has the molecular formula C23H30ClN5 and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
PubChem CID175857986
Molecular FormulaC23H30ClN5
Molecular Weight411.98 g/mol
Exact Mass411.22
IUPAC Name2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
SMILESCN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC3CC3)c2)CC1
InChIInChI=1S/C23H30ClN5/c1-28(2)14-17-6-9-21(10-7-17)27-22-11-23(24)25-13-20(22)8-5-19-12-26-29(16-19)15-18-3-4-18/h11-13,16-18,21H,3-4,6-7,9-10,14-15H2,1-2H3,(H,25,27)
InChIKeyHBIWTUSTLPMUDB-UHFFFAOYSA-N
XLogP4.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The IUPAC name of 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine (CID 175857986) is 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine is CN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(CC3CC3)c2)CC1.
What is the InChIKey of 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The InChIKey is HBIWTUSTLPMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5/c1-28(2)14-17-6-9-21(10-7-17)27-22-11-23(24)25-13-20(22)8-5-19-12-26-29(16-19)15-18-3-4-18/h11-13,16-18,21H,3-4,6-7,9-10,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine has a molecular weight of 411.98 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine is sourced from PubChem (CID 175857986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).