4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C21H27ClN4O — CID 171572369

IUPAC4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(N3CCCC3)cn2)CC1
InChIInChI=1S/C21H27ClN4O/c1-21(27)8-6-15(7-9-21)25-19-12-20(22)24-14-17(19)18-5-4-16(13-23-18)26-10-2-3-11-26/h4-5,12-15,27H,2-3,6-11H2,1H3,(H,24,25)
InChIKeyDDRRQJOVEJXGDY-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.50
Rot. Bonds4

About 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572369) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572369
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(N3CCCC3)cn2)CC1
InChIInChI=1S/C21H27ClN4O/c1-21(27)8-6-15(7-9-21)25-19-12-20(22)24-14-17(19)18-5-4-16(13-23-18)26-10-2-3-11-26/h4-5,12-15,27H,2-3,6-11H2,1H3,(H,24,25)
InChIKeyDDRRQJOVEJXGDY-UHFFFAOYSA-N
XLogP4.50
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572369) is 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(N3CCCC3)cn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is DDRRQJOVEJXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-21(27)8-6-15(7-9-21)25-19-12-20(22)24-14-17(19)18-5-4-16(13-23-18)26-10-2-3-11-26/h4-5,12-15,27H,2-3,6-11H2,1H3,(H,24,25).
What are the key properties of 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 386.93 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).