N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

C17H24FN7O — CID 128991099

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1
InChIInChI=1S/C17H24FN7O/c1-11-6-13(23-22-11)8-16(26)20-9-14-7-12(18)10-25(14)15-4-5-19-17(21-15)24(2)3/h4-6,12,14H,7-10H2,1-3H3,(H,20,26)(H,22,23)/t12-,14-/m0/s1
InChIKeyQLUPHNDIJCGILK-JSGCOSHPSA-N
MW361.43 g/mol
LogP0.85
Rot. Bonds6

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 128991099) has the molecular formula C17H24FN7O and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID128991099
Molecular FormulaC17H24FN7O
Molecular Weight361.43 g/mol
Exact Mass361.20
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1
InChIInChI=1S/C17H24FN7O/c1-11-6-13(23-22-11)8-16(26)20-9-14-7-12(18)10-25(14)15-4-5-19-17(21-15)24(2)3/h4-6,12,14H,7-10H2,1-3H3,(H,20,26)(H,22,23)/t12-,14-/m0/s1
InChIKeyQLUPHNDIJCGILK-JSGCOSHPSA-N
XLogP0.85
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 128993931
1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 128991024
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(furan-3-yl)propanamide
CID 128993928
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide
CID 128991738
4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 129342966
4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 167746082
1-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]acetyl]imidazolidin-2-one
CID 128972445
3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 128990672
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
CID 128991265
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(3R)-5-oxooxolan-3-yl]acetamide
CID 129339960
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(2S)-oxan-2-yl]acetamide
CID 129330753
5-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120905363

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 128991099) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is QLUPHNDIJCGILK-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24FN7O/c1-11-6-13(23-22-11)8-16(26)20-9-14-7-12(18)10-25(14)15-4-5-19-17(21-15)24(2)3/h4-6,12,14H,7-10H2,1-3H3,(H,20,26)(H,22,23)/t12-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 361.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 128991099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).