N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine

C15H19FN6O — CID 128972810

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1
InChIInChI=1S/C15H19FN6O/c1-23-14-2-3-19-15(21-14)20-7-13-4-12(16)9-22(13)8-11-5-17-10-18-6-11/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,19,20,21)/t12-,13-/m0/s1
InChIKeyZJFYZONOTPDRGO-STQMWFEESA-N
MW318.36 g/mol
LogP1.30
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine (PubChem CID 128972810) has the molecular formula C15H19FN6O and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine
PubChem CID128972810
Molecular FormulaC15H19FN6O
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1
InChIInChI=1S/C15H19FN6O/c1-23-14-2-3-19-15(21-14)20-7-13-4-12(16)9-22(13)8-11-5-17-10-18-6-11/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,19,20,21)/t12-,13-/m0/s1
InChIKeyZJFYZONOTPDRGO-STQMWFEESA-N
XLogP1.30
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine (CID 128972810) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine is COc1ccnc(NC[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine?
The InChIKey is ZJFYZONOTPDRGO-STQMWFEESA-N. The full InChI is InChI=1S/C15H19FN6O/c1-23-14-2-3-19-15(21-14)20-7-13-4-12(16)9-22(13)8-11-5-17-10-18-6-11/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,19,20,21)/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine has a molecular weight of 318.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 128972810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).