1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C26H37ClFN5O2 — CID 67644406

IUPAC1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClFN5O2/c1-17(16-34-2)32-20-3-5-21(6-4-20)33-25-12-22(23(27)15-30-25)19-11-24(26(28)31-14-19)29-13-18-7-9-35-10-8-18/h11-12,14-15,17-18,20-21,29,32H,3-10,13,16H2,1-2H3,(H,30,33)/t17-,20?,21?/m1/s1
InChIKeyHRNLXVYWDGOJET-MDMXATFFSA-N
MW506.07 g/mol
LogP5.12
Rot. Bonds10

About 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 67644406) has the molecular formula C26H37ClFN5O2 and a molecular weight of 506.07 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
PubChem CID67644406
Molecular FormulaC26H37ClFN5O2
Molecular Weight506.07 g/mol
Exact Mass505.26
IUPAC Name1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClFN5O2/c1-17(16-34-2)32-20-3-5-21(6-4-20)33-25-12-22(23(27)15-30-25)19-11-24(26(28)31-14-19)29-13-18-7-9-35-10-8-18/h11-12,14-15,17-18,20-21,29,32H,3-10,13,16H2,1-2H3,(H,30,33)/t17-,20?,21?/m1/s1
InChIKeyHRNLXVYWDGOJET-MDMXATFFSA-N
XLogP5.12
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 67644406) is 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is COC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The InChIKey is HRNLXVYWDGOJET-MDMXATFFSA-N. The full InChI is InChI=1S/C26H37ClFN5O2/c1-17(16-34-2)32-20-3-5-21(6-4-20)33-25-12-22(23(27)15-30-25)19-11-24(26(28)31-14-19)29-13-18-7-9-35-10-8-18/h11-12,14-15,17-18,20-21,29,32H,3-10,13,16H2,1-2H3,(H,30,33)/t17-,20?,21?/m1/s1.
What are the key properties of 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 506.07 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 67644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).