4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C17H23FN8 — CID 123998072

IUPAC4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILES[C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1C
InChIInChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(3)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-4-19-2/h7-8,11,13,15H,4-6,9-10H2,1,3H3,(H2,20,21,23,24)/t13-,15-/m0/s1
InChIKeyOZXCFEZBHUYLQD-ZFWWWQNUSA-N
MW358.43 g/mol
LogP2.01
Rot. Bonds7

About 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 123998072) has the molecular formula C17H23FN8 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID123998072
Molecular FormulaC17H23FN8
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILES[C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1C
InChIInChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(3)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-4-19-2/h7-8,11,13,15H,4-6,9-10H2,1,3H3,(H2,20,21,23,24)/t13-,15-/m0/s1
InChIKeyOZXCFEZBHUYLQD-ZFWWWQNUSA-N
XLogP2.01
TPSA75.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
N4-methyl-N2-(1-methyl-2,3-dihydro-1H-imidazo[1,2-b]pyrazol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72201491
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9932325, Example 183
CID 132232414
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
4-N-ethyl-2-N-[1-[3-[(3R)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943305
4-N-ethyl-2-N-[1-[3-[(3S)-3-fluoropyrrolidin-1-yl]cyclobutyl]-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943382
US9663526, Example 80
CID 118878312
1-pyrazol-1-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 53522536

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 123998072) is 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is [C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1C.
What is the InChIKey of 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is OZXCFEZBHUYLQD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23FN8/c1-12-7-21-17(23-14-8-22-25(3)11-14)24-16(12)20-9-15-6-13(18)10-26(15)5-4-19-2/h7-8,11,13,15H,4-6,9-10H2,1,3H3,(H2,20,21,23,24)/t13-,15-/m0/s1.
What are the key properties of 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 358.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123998072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).