2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C16H19ClF2N6 — CID 71612929

IUPAC2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESC[C@H](Nc1nc(Cl)nc(N2CCN(C)CC2)c1F)c1ccc(F)cn1
InChIInChI=1S/C16H19ClF2N6/c1-10(12-4-3-11(18)9-20-12)21-14-13(19)15(23-16(17)22-14)25-7-5-24(2)6-8-25/h3-4,9-10H,5-8H2,1-2H3,(H,21,22,23)/t10-/m0/s1
InChIKeyHNHODSZIIRAKOS-JTQLQIEISA-N
MW368.82 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 71612929) has the molecular formula C16H19ClF2N6 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID71612929
Molecular FormulaC16H19ClF2N6
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESC[C@H](Nc1nc(Cl)nc(N2CCN(C)CC2)c1F)c1ccc(F)cn1
InChIInChI=1S/C16H19ClF2N6/c1-10(12-4-3-11(18)9-20-12)21-14-13(19)15(23-16(17)22-14)25-7-5-24(2)6-8-25/h3-4,9-10H,5-8H2,1-2H3,(H,21,22,23)/t10-/m0/s1
InChIKeyHNHODSZIIRAKOS-JTQLQIEISA-N
XLogP2.73
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 71612929) is 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is C[C@H](Nc1nc(Cl)nc(N2CCN(C)CC2)c1F)c1ccc(F)cn1.
What is the InChIKey of 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is HNHODSZIIRAKOS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClF2N6/c1-10(12-4-3-11(18)9-20-12)21-14-13(19)15(23-16(17)22-14)25-7-5-24(2)6-8-25/h3-4,9-10H,5-8H2,1-2H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 368.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 71612929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).