6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

C21H23ClFN7 — CID 89444835

IUPAC6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNC[C@H](c1ccc(Cl)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1
InChIKeyHRDNQTRURDVWED-QGZVFWFLSA-N
MW427.92 g/mol
LogP2.74
Rot. Bonds5

About 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 89444835) has the molecular formula C21H23ClFN7 and a molecular weight of 427.92 g/mol. Its IUPAC name is 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID89444835
Molecular FormulaC21H23ClFN7
Molecular Weight427.92 g/mol
Exact Mass427.17
IUPAC Name6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNC[C@H](c1ccc(Cl)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1
InChIKeyHRDNQTRURDVWED-QGZVFWFLSA-N
XLogP2.74
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 89444835) is 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is NC[C@H](c1ccc(Cl)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is HRDNQTRURDVWED-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1.
What are the key properties of 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 427.92 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-2-amino-1-(6-chloro-3-pyridinyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 89444835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).