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

C20H26FN9O — CID 122180029

IUPAC5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NCC3CCN(C)CC3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-8-15(9-17(10-16)31-3)24-20-23-12-18(21)19(25-20)22-11-14-4-6-29(2)7-5-14/h8-10,12,14H,4-7,11H2,1-3H3,(H2,22,23,24,25)
InChIKeyVUOXSNHBJYLQOK-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.41
Rot. Bonds7

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

5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 122180029) 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-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
PubChem CID122180029
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-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(NCC3CCN(C)CC3)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-8-15(9-17(10-16)31-3)24-20-23-12-18(21)19(25-20)22-11-14-4-6-29(2)7-5-14/h8-10,12,14H,4-7,11H2,1-3H3,(H2,22,23,24,25)
InChIKeyVUOXSNHBJYLQOK-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine (CID 122180029) is 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(NCC3CCN(C)CC3)n2)cc(-n2nnnc2C)c1.
What is the InChIKey of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VUOXSNHBJYLQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-8-15(9-17(10-16)31-3)24-20-23-12-18(21)19(25-20)22-11-14-4-6-29(2)7-5-14/h8-10,12,14H,4-7,11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).