[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium

C23H29F2N6O2S+ — CID 164975095

IUPAC[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium
SMILESC[NH2+]CC1CCC(F)C1N(c1nnc(-c2cc(F)c(C3=CC(O)N(C)C=N3)cc2O)s1)C1CC1
InChIInChI=1S/C23H28F2N6O2S/c1-26-10-12-3-6-16(24)21(12)31(13-4-5-13)23-29-28-22(34-23)15-7-17(25)14(8-19(15)32)18-9-20(33)30(2)11-27-18/h7-9,11-13,16,20-21,26,32-33H,3-6,10H2,1-2H3/p+1
InChIKeyDQZBSMFFCWLAIP-UHFFFAOYSA-O
MW491.59 g/mol
LogP1.96
Rot. Bonds7

About [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium

[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium (PubChem CID 164975095) has the molecular formula C23H29F2N6O2S+ and a molecular weight of 491.59 g/mol. Its IUPAC name is [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium.

Molecular Properties

Compound Name[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium
PubChem CID164975095
Molecular FormulaC23H29F2N6O2S+
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium
SMILESC[NH2+]CC1CCC(F)C1N(c1nnc(-c2cc(F)c(C3=CC(O)N(C)C=N3)cc2O)s1)C1CC1
InChIInChI=1S/C23H28F2N6O2S/c1-26-10-12-3-6-16(24)21(12)31(13-4-5-13)23-29-28-22(34-23)15-7-17(25)14(8-19(15)32)18-9-20(33)30(2)11-27-18/h7-9,11-13,16,20-21,26,32-33H,3-6,10H2,1-2H3/p+1
InChIKeyDQZBSMFFCWLAIP-UHFFFAOYSA-O
XLogP1.96
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium with MolForge

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

Launch Full Analysis

Related Compounds

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3,4-difluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
CID 136499182
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
CID 155274950
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368925
4-[4-[5-[[(1R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167368956
6-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167369072
4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369182
4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369204
4-[4-[5-[[(1R,4R,5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369207
6-[2-Fluoro-4-[5-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)-methylamino]-1,3,4-thiadiazol-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 169665056
4-[4-[5-[[(5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 169665311
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[C-[(E)-2-methoxy-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]phenol
CID 169665346
6-[4-[5-[Cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 169665376

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium?
The IUPAC name of [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium (CID 164975095) is [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium.
What is the SMILES notation for [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium?
The canonical SMILES for [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium is C[NH2+]CC1CCC(F)C1N(c1nnc(-c2cc(F)c(C3=CC(O)N(C)C=N3)cc2O)s1)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium?
The InChIKey is DQZBSMFFCWLAIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28F2N6O2S/c1-26-10-12-3-6-16(24)21(12)31(13-4-5-13)23-29-28-22(34-23)15-7-17(25)14(8-19(15)32)18-9-20(33)30(2)11-27-18/h7-9,11-13,16,20-21,26,32-33H,3-6,10H2,1-2H3/p+1.
What are the key properties of [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium?
[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium has a molecular weight of 491.59 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium is sourced from PubChem (CID 164975095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).