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4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

C21H28FN9O — CID 122180032

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1
InChIInChI=1S/C21H28FN9O/c1-4-30-7-5-6-15(13-30)11-23-20-19(22)12-24-21(26-20)25-16-8-17(10-18(9-16)32-3)31-14(2)27-28-29-31/h8-10,12,15H,4-7,11,13H2,1-3H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyWBILJKBZQXKBJZ-HNNXBMFYSA-N
MW441.52 g/mol
LogP2.80
Rot. Bonds8

About 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180032) has the molecular formula C21H28FN9O and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180032
Molecular FormulaC21H28FN9O
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Name4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1
InChIInChI=1S/C21H28FN9O/c1-4-30-7-5-6-15(13-30)11-23-20-19(22)12-24-21(26-20)25-16-8-17(10-18(9-16)32-3)31-14(2)27-28-29-31/h8-10,12,15H,4-7,11,13H2,1-3H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyWBILJKBZQXKBJZ-HNNXBMFYSA-N
XLogP2.80
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (CID 122180032) is 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is CCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1.
What is the InChIKey of 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WBILJKBZQXKBJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28FN9O/c1-4-30-7-5-6-15(13-30)11-23-20-19(22)12-24-21(26-20)25-16-8-17(10-18(9-16)32-3)31-14(2)27-28-29-31/h8-10,12,15H,4-7,11,13H2,1-3H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 441.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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