1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

C28H31FN8O3 — CID 135226345

IUPAC1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C28H31FN8O3/c1-17-24(19-15-32-27(30-2)33-16-19)36-37(20-7-5-4-6-8-20)26(17)35-28(38)34-22-14-21(10-12-39-3)40-25(22)18-9-11-31-23(29)13-18/h4-9,11,13,15-16,21-22,25H,10,12,14H2,1-3H3,(H,30,32,33)(H2,34,35,38)/t21-,22-,25+/m1/s1
InChIKeyGLTSODMYZKZWMI-RQTOMXEWSA-N
MW546.61 g/mol
LogP4.27
Rot. Bonds9

About 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226345) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID135226345
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C28H31FN8O3/c1-17-24(19-15-32-27(30-2)33-16-19)36-37(20-7-5-4-6-8-20)26(17)35-28(38)34-22-14-21(10-12-39-3)40-25(22)18-9-11-31-23(29)13-18/h4-9,11,13,15-16,21-22,25H,10,12,14H2,1-3H3,(H,30,32,33)(H2,34,35,38)/t21-,22-,25+/m1/s1
InChIKeyGLTSODMYZKZWMI-RQTOMXEWSA-N
XLogP4.27
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226345) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is CNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is GLTSODMYZKZWMI-RQTOMXEWSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-17-24(19-15-32-27(30-2)33-16-19)36-37(20-7-5-4-6-8-20)26(17)35-28(38)34-22-14-21(10-12-39-3)40-25(22)18-9-11-31-23(29)13-18/h4-9,11,13,15-16,21-22,25H,10,12,14H2,1-3H3,(H,30,32,33)(H2,34,35,38)/t21-,22-,25+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 546.61 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).