5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine

C24H27ClFN5 — CID 50907863

IUPAC5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine
SMILESCNC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C24H27ClFN5/c1-27-13-17-8-9-19(11-17)30-24-12-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-18(26)10-16/h2-7,10,12,15,17,19,27H,8-9,11,13-14H2,1H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1
InChIKeyPUZSNAYWDZWNBI-PKOBYXMFSA-N
MW439.97 g/mol
LogP5.35
Rot. Bonds8

About 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine

5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine (PubChem CID 50907863) has the molecular formula C24H27ClFN5 and a molecular weight of 439.97 g/mol. Its IUPAC name is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine
PubChem CID50907863
Molecular FormulaC24H27ClFN5
Molecular Weight439.97 g/mol
Exact Mass439.19
IUPAC Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine
SMILESCNC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C24H27ClFN5/c1-27-13-17-8-9-19(11-17)30-24-12-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-18(26)10-16/h2-7,10,12,15,17,19,27H,8-9,11,13-14H2,1H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1
InChIKeyPUZSNAYWDZWNBI-PKOBYXMFSA-N
XLogP5.35
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine (CID 50907863) is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine is CNC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine?
The InChIKey is PUZSNAYWDZWNBI-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H27ClFN5/c1-27-13-17-8-9-19(11-17)30-24-12-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-18(26)10-16/h2-7,10,12,15,17,19,27H,8-9,11,13-14H2,1H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1.
What are the key properties of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine?
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine has a molecular weight of 439.97 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]pyridin-2-amine is sourced from PubChem (CID 50907863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).