1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea

C18H24FN7O — CID 128991024

IUPAC1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1
InChIInChI=1S/C18H24FN7O/c1-12-5-4-6-15(22-12)23-18(27)21-10-14-9-13(19)11-26(14)16-7-8-20-17(24-16)25(2)3/h4-8,13-14H,9-11H2,1-3H3,(H2,21,22,23,27)/t13-,14-/m0/s1
InChIKeyPGKANTUMOBHPRJ-KBPBESRZSA-N
MW373.44 g/mol
LogP1.98
Rot. Bonds5

About 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea

1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea (PubChem CID 128991024) has the molecular formula C18H24FN7O and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
PubChem CID128991024
Molecular FormulaC18H24FN7O
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC Name1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1
InChIInChI=1S/C18H24FN7O/c1-12-5-4-6-15(22-12)23-18(27)21-10-14-9-13(19)11-26(14)16-7-8-20-17(24-16)25(2)3/h4-8,13-14H,9-11H2,1-3H3,(H2,21,22,23,27)/t13-,14-/m0/s1
InChIKeyPGKANTUMOBHPRJ-KBPBESRZSA-N
XLogP1.98
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.98
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-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 128991099
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 128993931
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
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
CID 128991265
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
3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 128990672
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75456076
1-(1,3-dioxan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)urea
CID 127265841
1-[2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]acetyl]imidazolidin-2-one
CID 128972445
4-[(2S,4S)-4-fluoro-2-[[methyl-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 128991754

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea (CID 128991024) is 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n1.
What is the InChIKey of 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is PGKANTUMOBHPRJ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24FN7O/c1-12-5-4-6-15(22-12)23-18(27)21-10-14-9-13(19)11-26(14)16-7-8-20-17(24-16)25(2)3/h4-8,13-14H,9-11H2,1-3H3,(H2,21,22,23,27)/t13-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea?
1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 373.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 128991024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).