6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine

C17H25FN6O — CID 128974786

IUPAC6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine
SMILESCCOc1cc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C17H25FN6O/c1-4-25-17-6-16(19-12-20-17)22(2)11-15-5-14(18)10-24(15)9-13-7-21-23(3)8-13/h6-8,12,14-15H,4-5,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyITICHPZWJYVIPV-GJZGRUSLSA-N
MW348.43 g/mol
LogP1.66
Rot. Bonds7

About 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine

6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine (PubChem CID 128974786) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine
PubChem CID128974786
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine
SMILESCCOc1cc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C17H25FN6O/c1-4-25-17-6-16(19-12-20-17)22(2)11-15-5-14(18)10-24(15)9-13-7-21-23(3)8-13/h6-8,12,14-15H,4-5,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyITICHPZWJYVIPV-GJZGRUSLSA-N
XLogP1.66
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine (CID 128974786) is 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine is CCOc1cc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)ncn1.
What is the InChIKey of 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine?
The InChIKey is ITICHPZWJYVIPV-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-4-25-17-6-16(19-12-20-17)22(2)11-15-5-14(18)10-24(15)9-13-7-21-23(3)8-13/h6-8,12,14-15H,4-5,9-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine?
6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine has a molecular weight of 348.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 128974786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).