4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C20H27ClN4O2 — CID 171572584

IUPAC4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCCO)ccn2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-20(27)6-3-14(4-7-20)25-18-12-19(21)24-13-16(18)17-11-15(5-9-23-17)22-8-2-10-26/h5,9,11-14,26-27H,2-4,6-8,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyXUOCFEPDAFMDDW-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.70
Rot. Bonds7

About 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572584) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572584
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCCO)ccn2)CC1
InChIInChI=1S/C20H27ClN4O2/c1-20(27)6-3-14(4-7-20)25-18-12-19(21)24-13-16(18)17-11-15(5-9-23-17)22-8-2-10-26/h5,9,11-14,26-27H,2-4,6-8,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyXUOCFEPDAFMDDW-UHFFFAOYSA-N
XLogP3.70
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572584) is 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCCO)ccn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is XUOCFEPDAFMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-20(27)6-3-14(4-7-20)25-18-12-19(21)24-13-16(18)17-11-15(5-9-23-17)22-8-2-10-26/h5,9,11-14,26-27H,2-4,6-8,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 390.92 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).