3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine

C30H44Cl2F2N8 — CID 159774527

IUPAC3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
SMILESC[C@@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1.C[C@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1
InChIInChI=1S/2C15H22ClFN4/c2*1-9-8-20(10(2)11-3-4-11)5-6-21(9)13-7-12(18)14(16)15(17)19-13/h2*7,9-11H,3-6,8H2,1-2H3,(H2,18,19)/t9-,10+;9-,10-/m00/s1
InChIKeyNGOFGXHWJKVDTO-JDLGFOKNSA-N
MW625.64 g/mol
LogP5.53
Rot. Bonds6

About 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine

3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine (PubChem CID 159774527) has the molecular formula C30H44Cl2F2N8 and a molecular weight of 625.64 g/mol. Its IUPAC name is 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine.

Molecular Properties

Compound Name3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
PubChem CID159774527
Molecular FormulaC30H44Cl2F2N8
Molecular Weight625.64 g/mol
Exact Mass624.30
IUPAC Name3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
SMILESC[C@@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1.C[C@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1
InChIInChI=1S/2C15H22ClFN4/c2*1-9-8-20(10(2)11-3-4-11)5-6-21(9)13-7-12(18)14(16)15(17)19-13/h2*7,9-11H,3-6,8H2,1-2H3,(H2,18,19)/t9-,10+;9-,10-/m00/s1
InChIKeyNGOFGXHWJKVDTO-JDLGFOKNSA-N
XLogP5.53
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine?
The IUPAC name of 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine (CID 159774527) is 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine.
What is the SMILES notation for 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine?
The canonical SMILES for 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine is C[C@@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1.C[C@H](C1CC1)N1CCN(c2cc(N)c(Cl)c(F)n2)[C@@H](C)C1.
What is the InChIKey of 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine?
The InChIKey is NGOFGXHWJKVDTO-JDLGFOKNSA-N. The full InChI is InChI=1S/2C15H22ClFN4/c2*1-9-8-20(10(2)11-3-4-11)5-6-21(9)13-7-12(18)14(16)15(17)19-13/h2*7,9-11H,3-6,8H2,1-2H3,(H2,18,19)/t9-,10+;9-,10-/m00/s1.
What are the key properties of 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine?
3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine has a molecular weight of 625.64 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine is sourced from PubChem (CID 159774527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).