1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea

C17H21FN6O — CID 95205026

IUPAC1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
SMILESNc1ncc(CN2CC[C@@H](CNC(=O)Nc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H21FN6O/c18-14-1-3-15(4-2-14)23-17(25)22-7-12-5-6-24(10-12)11-13-8-20-16(19)21-9-13/h1-4,8-9,12H,5-7,10-11H2,(H2,19,20,21)(H2,22,23,25)/t12-/m0/s1
InChIKeyOYMYUAPURDUVCA-LBPRGKRZSA-N
MW344.39 g/mol
LogP1.84
Rot. Bonds5

About 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea

1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 95205026) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
PubChem CID95205026
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
SMILESNc1ncc(CN2CC[C@@H](CNC(=O)Nc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H21FN6O/c18-14-1-3-15(4-2-14)23-17(25)22-7-12-5-6-24(10-12)11-13-8-20-16(19)21-9-13/h1-4,8-9,12H,5-7,10-11H2,(H2,19,20,21)(H2,22,23,25)/t12-/m0/s1
InChIKeyOYMYUAPURDUVCA-LBPRGKRZSA-N
XLogP1.84
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95230761
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95196955
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
CID 99839974
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
1-[(4-aminocyclohexyl)methyl]-3-(4-fluorophenyl)urea
CID 106125333
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
N-[[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45243187
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea (CID 95205026) is 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea is Nc1ncc(CN2CC[C@@H](CNC(=O)Nc3ccc(F)cc3)C2)cn1.
What is the InChIKey of 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is OYMYUAPURDUVCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-14-1-3-15(4-2-14)23-17(25)22-7-12-5-6-24(10-12)11-13-8-20-16(19)21-9-13/h1-4,8-9,12H,5-7,10-11H2,(H2,19,20,21)(H2,22,23,25)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea?
1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 344.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 95205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).