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

C19H23FN8 — CID 122180037

IUPAC5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-n4ccnn4)c3)ncc2F)C1
InChIInChI=1S/C19H23FN8/c1-27-8-3-4-14(13-27)11-21-18-17(20)12-22-19(25-18)24-15-5-2-6-16(10-15)28-9-7-23-26-28/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H2,21,22,24,25)/t14-/m0/s1
InChIKeyQQBZNBALCLNTHQ-AWEZNQCLSA-N
MW382.45 g/mol
LogP2.69
Rot. Bonds6

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

5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180037) has the molecular formula C19H23FN8 and a molecular weight of 382.45 g/mol. Its IUPAC name is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180037
Molecular FormulaC19H23FN8
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCC[C@@H](CNc2nc(Nc3cccc(-n4ccnn4)c3)ncc2F)C1
InChIInChI=1S/C19H23FN8/c1-27-8-3-4-14(13-27)11-21-18-17(20)12-22-19(25-18)24-15-5-2-6-16(10-15)28-9-7-23-26-28/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H2,21,22,24,25)/t14-/m0/s1
InChIKeyQQBZNBALCLNTHQ-AWEZNQCLSA-N
XLogP2.69
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N2-((1S)-1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine
CID 46866319
ML323
CID 60167849
SB-220025
CID 5164
VK-19911
CID 9797240
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
N-(3-(1H-imidazol-1-yl)phenyl)-4-(2-pyridinyl)-2-pyrimidinamine
CID 163890
Sutidiazine
CID 92045019
2,4-Disubstituted Pyrimidine 2b
CID 5329415
2,4-Disubstituted Pyrimidine 2c
CID 5329416
2,4-Disubstituted Pyrimidine 4b
CID 5329431
2,4-Disubstituted Pyrimidine 4c
CID 5329432

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine (CID 122180037) is 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-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-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCC[C@@H](CNc2nc(Nc3cccc(-n4ccnn4)c3)ncc2F)C1.
What is the InChIKey of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QQBZNBALCLNTHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN8/c1-27-8-3-4-14(13-27)11-21-18-17(20)12-22-19(25-18)24-15-5-2-6-16(10-15)28-9-7-23-26-28/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H2,21,22,24,25)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 382.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).