5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine

C24H32ClFN4O — CID 161131940

IUPAC5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine
SMILESCOCCNC1CCC(Cc2cc(-c3cnc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C24H32ClFN4O/c1-31-9-8-27-19-6-4-16(5-7-19)10-20-12-21(22(25)15-28-20)18-11-23(24(26)30-14-18)29-13-17-2-3-17/h11-12,14-17,19,27,29H,2-10,13H2,1H3
InChIKeyUMHOPPTYUGQJMI-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.10
Rot. Bonds10

About 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine

5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine (PubChem CID 161131940) has the molecular formula C24H32ClFN4O and a molecular weight of 447.00 g/mol. Its IUPAC name is 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine.

Molecular Properties

Compound Name5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine
PubChem CID161131940
Molecular FormulaC24H32ClFN4O
Molecular Weight447.00 g/mol
Exact Mass446.22
IUPAC Name5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine
SMILESCOCCNC1CCC(Cc2cc(-c3cnc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C24H32ClFN4O/c1-31-9-8-27-19-6-4-16(5-7-19)10-20-12-21(22(25)15-28-20)18-11-23(24(26)30-14-18)29-13-17-2-3-17/h11-12,14-17,19,27,29H,2-10,13H2,1H3
InChIKeyUMHOPPTYUGQJMI-UHFFFAOYSA-N
XLogP5.10
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine with MolForge

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Related Compounds

4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691734
1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
CID 158776695
5-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-2-chloro-N-(oxan-4-ylmethyl)pyridin-3-amine
CID 148553276
4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127437
4-N-[4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-5-fluoro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67689972
4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67635865
1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
CID 158723798
5-chloro-6-[5-chloro-2-[[4-(2-methylsulfonylethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127178
4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 159535805
1-N-[5-chloro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67644348
4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691998
6-[5-chloro-2-[[4-(oxetan-2-ylmethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127137

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine?
The IUPAC name of 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine (CID 161131940) is 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine.
What is the SMILES notation for 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine?
The canonical SMILES for 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine is COCCNC1CCC(Cc2cc(-c3cnc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine?
The InChIKey is UMHOPPTYUGQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN4O/c1-31-9-8-27-19-6-4-16(5-7-19)10-20-12-21(22(25)15-28-20)18-11-23(24(26)30-14-18)29-13-17-2-3-17/h11-12,14-17,19,27,29H,2-10,13H2,1H3.
What are the key properties of 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine?
5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine has a molecular weight of 447.00 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(cyclopropylmethyl)-2-fluoropyridin-3-amine is sourced from PubChem (CID 161131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).