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

C19H24FN9 — CID 122180036

IUPAC5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nnnn1-c1cccc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)c1
InChIInChI=1S/C19H24FN9/c1-13-25-26-27-29(13)16-7-3-6-15(9-16)23-19-22-11-17(20)18(24-19)21-10-14-5-4-8-28(2)12-14/h3,6-7,9,11,14H,4-5,8,10,12H2,1-2H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyOAYIVKBVDXKQRP-AWEZNQCLSA-N
MW397.46 g/mol
LogP2.40
Rot. Bonds6

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

5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180036) has the molecular formula C19H24FN9 and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180036
Molecular FormulaC19H24FN9
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nnnn1-c1cccc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)c1
InChIInChI=1S/C19H24FN9/c1-13-25-26-27-29(13)16-7-3-6-15(9-16)23-19-22-11-17(20)18(24-19)21-10-14-5-4-8-28(2)12-14/h3,6-7,9,11,14H,4-5,8,10,12H2,1-2H3,(H2,21,22,23,24)/t14-/m0/s1
InChIKeyOAYIVKBVDXKQRP-AWEZNQCLSA-N
XLogP2.40
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-fluoro-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198835
5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665794
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198960
4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 123431723
N-cyclohexyl-3-(5-methyltetrazol-1-yl)aniline
CID 43733994
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 136523571
5-bromo-2-N-methyl-4-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80812505
3-(5-methyltetrazol-1-yl)-N-prop-2-ynylaniline
CID 63951883
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
5-bromo-3-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine
CID 79718992
3-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,5-diamine
CID 55080788

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (CID 122180036) is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1nnnn1-c1cccc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)c1.
What is the InChIKey of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OAYIVKBVDXKQRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24FN9/c1-13-25-26-27-29(13)16-7-3-6-15(9-16)23-19-22-11-17(20)18(24-19)21-10-14-5-4-8-28(2)12-14/h3,6-7,9,11,14H,4-5,8,10,12H2,1-2H3,(H2,21,22,23,24)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 397.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).