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

C25H35ClFN5O — CID 67644348

IUPAC1-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
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H35ClFN5O/c1-16(14-33-3)31-18-4-6-19(7-5-18)32-23-11-20(21(26)13-28-23)17-10-22(24(27)29-12-17)30-15-25(2)8-9-25/h10-13,16,18-19,30-31H,4-9,14-15H2,1-3H3,(H,28,32)/t16-,18?,19?/m1/s1
InChIKeyABRDNHGHDJCDIT-IPJUCJBFSA-N
MW476.04 g/mol
LogP5.50
Rot. Bonds10

About 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

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 (PubChem CID 67644348) has the molecular formula C25H35ClFN5O and a molecular weight of 476.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID67644348
Molecular FormulaC25H35ClFN5O
Molecular Weight476.04 g/mol
Exact Mass475.25
IUPAC Name1-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
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H35ClFN5O/c1-16(14-33-3)31-18-4-6-19(7-5-18)32-23-11-20(21(26)13-28-23)17-10-22(24(27)29-12-17)30-15-25(2)8-9-25/h10-13,16,18-19,30-31H,4-9,14-15H2,1-3H3,(H,28,32)/t16-,18?,19?/m1/s1
InChIKeyABRDNHGHDJCDIT-IPJUCJBFSA-N
XLogP5.50
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is ABRDNHGHDJCDIT-IPJUCJBFSA-N. The full InChI is InChI=1S/C25H35ClFN5O/c1-16(14-33-3)31-18-4-6-19(7-5-18)32-23-11-20(21(26)13-28-23)17-10-22(24(27)29-12-17)30-15-25(2)8-9-25/h10-13,16,18-19,30-31H,4-9,14-15H2,1-3H3,(H,28,32)/t16-,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.04 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).