4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C22H29ClFN5O — CID 50906613

IUPAC4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C22H29ClFN5O/c23-18-13-26-21(28-16-6-4-15(25)5-7-16)12-17(18)19-2-1-3-20(29-19)27-14-22(24)8-10-30-11-9-22/h1-3,12-13,15-16H,4-11,14,25H2,(H,26,28)(H,27,29)
InChIKeyRHYTUGYKLVRVAV-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.41
Rot. Bonds6

About 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906613) has the molecular formula C22H29ClFN5O and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906613
Molecular FormulaC22H29ClFN5O
Molecular Weight433.96 g/mol
Exact Mass433.20
IUPAC Name4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C22H29ClFN5O/c23-18-13-26-21(28-16-6-4-15(25)5-7-16)12-17(18)19-2-1-3-20(29-19)27-14-22(24)8-10-30-11-9-22/h1-3,12-13,15-16H,4-11,14,25H2,(H,26,28)(H,27,29)
InChIKeyRHYTUGYKLVRVAV-UHFFFAOYSA-N
XLogP4.41
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906613) is 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is RHYTUGYKLVRVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O/c23-18-13-26-21(28-16-6-4-15(25)5-7-16)12-17(18)19-2-1-3-20(29-19)27-14-22(24)8-10-30-11-9-22/h1-3,12-13,15-16H,4-11,14,25H2,(H,26,28)(H,27,29).
What are the key properties of 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 433.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).