(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol

C16H16FN7O3 — CID 69150463

IUPAC(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H16FN7O3/c1-9-6-14(23-22-9)20-15-13(24(26)27)7-18-16(21-15)19-12(8-25)10-2-4-11(17)5-3-10/h2-7,12,25H,8H2,1H3,(H3,18,19,20,21,22,23)/t12-/m0/s1
InChIKeyUDRXNQDDAKUISQ-LBPRGKRZSA-N
MW373.35 g/mol
LogP2.44
Rot. Bonds7

About (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol

(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol (PubChem CID 69150463) has the molecular formula C16H16FN7O3 and a molecular weight of 373.35 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol
PubChem CID69150463
Molecular FormulaC16H16FN7O3
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Name(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H16FN7O3/c1-9-6-14(23-22-9)20-15-13(24(26)27)7-18-16(21-15)19-12(8-25)10-2-4-11(17)5-3-10/h2-7,12,25H,8H2,1H3,(H3,18,19,20,21,22,23)/t12-/m0/s1
InChIKeyUDRXNQDDAKUISQ-LBPRGKRZSA-N
XLogP2.44
TPSA141.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-2-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]ethanol
CID 69150495
2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 77295150
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
(2R)-2-[[3-amino-5-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 67455180
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 69150423
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 91230883
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
5-fluoro-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 68947236
(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68898915
(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68900059
2-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanol
CID 58494447
(2R)-2-[[6-[(3-ethoxy-1H-pyrazol-5-yl)amino]-5-nitro-2-pyridinyl]amino]-2-(5-fluoro-2-pyridinyl)ethanol
CID 68736639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol?
The IUPAC name of (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol (CID 69150463) is (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol is Cc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol?
The InChIKey is UDRXNQDDAKUISQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN7O3/c1-9-6-14(23-22-9)20-15-13(24(26)27)7-18-16(21-15)19-12(8-25)10-2-4-11(17)5-3-10/h2-7,12,25H,8H2,1H3,(H3,18,19,20,21,22,23)/t12-/m0/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol?
(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol has a molecular weight of 373.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 69150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).