4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine

C24H27ClFN5 — CID 67691819

IUPAC4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C24H27ClFN5/c25-21-14-30-24(31-19-7-5-18(27)6-8-19)12-20(21)16-4-9-22(28)23(11-16)29-13-15-2-1-3-17(26)10-15/h1-4,9-12,14,18-19,29H,5-8,13,27-28H2,(H,30,31)
InChIKeyCLAXJTHYPZAFQR-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.42
Rot. Bonds6

About 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine

4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine (PubChem CID 67691819) has the molecular formula C24H27ClFN5 and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
PubChem CID67691819
Molecular FormulaC24H27ClFN5
Molecular Weight439.97 g/mol
Exact Mass439.19
IUPAC Name4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C24H27ClFN5/c25-21-14-30-24(31-19-7-5-18(27)6-8-19)12-20(21)16-4-9-22(28)23(11-16)29-13-15-2-1-3-17(26)10-15/h1-4,9-12,14,18-19,29H,5-8,13,27-28H2,(H,30,31)
InChIKeyCLAXJTHYPZAFQR-UHFFFAOYSA-N
XLogP5.42
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine (CID 67691819) is 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine is Nc1ccc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCc1cccc(F)c1.
What is the InChIKey of 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is CLAXJTHYPZAFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5/c25-21-14-30-24(31-19-7-5-18(27)6-8-19)12-20(21)16-4-9-22(28)23(11-16)29-13-15-2-1-3-17(26)10-15/h1-4,9-12,14,18-19,29H,5-8,13,27-28H2,(H,30,31).
What are the key properties of 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine has a molecular weight of 439.97 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 67691819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).