6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine

C25H30ClFN4O — CID 123886418

IUPAC6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC#CC1(CNc2nc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C25H30ClFN4O/c1-2-10-25(11-13-32-14-12-25)17-29-24-21(27)8-9-22(31-24)19-15-23(28-16-20(19)26)30-18-6-4-3-5-7-18/h8-9,15-16,18H,3-7,11-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyJSHTYIKFPUOQOL-UHFFFAOYSA-N
MW456.99 g/mol
LogP5.91
Rot. Bonds6

About 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine

6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 123886418) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine
PubChem CID123886418
Molecular FormulaC25H30ClFN4O
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC Name6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC#CC1(CNc2nc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C25H30ClFN4O/c1-2-10-25(11-13-32-14-12-25)17-29-24-21(27)8-9-22(31-24)19-15-23(28-16-20(19)26)30-18-6-4-3-5-7-18/h8-9,15-16,18H,3-7,11-14,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyJSHTYIKFPUOQOL-UHFFFAOYSA-N
XLogP5.91
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-methoxyacetamide
CID 70793960
4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127161
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
CID 70794052
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
CID 161080184
4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127437
5-chloro-N-cyclohexyl-4-[6-(oxan-4-ylamino)-2-pyridinyl]pyridin-2-amine
CID 70795336
(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
CID 157048990
2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 66954932
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906397
methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate
CID 58127183
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
CID 70794022

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine (CID 123886418) is 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine is CC#CC1(CNc2nc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine?
The InChIKey is JSHTYIKFPUOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-2-10-25(11-13-32-14-12-25)17-29-24-21(27)8-9-22(31-24)19-15-23(28-16-20(19)26)30-18-6-4-3-5-7-18/h8-9,15-16,18H,3-7,11-14,17H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine?
6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 456.99 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 123886418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).