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

C20H26FN9O — CID 122180031

IUPAC5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-7-15(8-17(9-16)31-3)24-20-23-11-18(21)19(25-20)22-10-14-5-4-6-29(2)12-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyAXEBDXBJWRVDAP-AWEZNQCLSA-N
MW427.49 g/mol
LogP2.41
Rot. Bonds7

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

5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 122180031) has the molecular formula C20H26FN9O and a molecular weight of 427.49 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID122180031
Molecular FormulaC20H26FN9O
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Name5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-7-15(8-17(9-16)31-3)24-20-23-11-18(21)19(25-20)22-10-14-5-4-6-29(2)12-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyAXEBDXBJWRVDAP-AWEZNQCLSA-N
XLogP2.41
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine (CID 122180031) is 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)cc(-n2nnnc2C)c1.
What is the InChIKey of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AXEBDXBJWRVDAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-7-15(8-17(9-16)31-3)24-20-23-11-18(21)19(25-20)22-10-14-5-4-6-29(2)12-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H2,22,23,24,25)/t14-/m0/s1.
What are the key properties of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 427.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).