1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea

C24H34N6O3 — CID 144598671

IUPAC1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC2CC(C(C)(C)O)C2)cn1)c1ccccc1
InChIInChI=1S/C24H34N6O3/c1-24(2,32)17-9-15(10-17)12-28-22(26)18-13-27-21(11-19(18)25)30-23(31)29-20(14-33-3)16-7-5-4-6-8-16/h4-8,11,13,15,17,20,32H,9-10,12,14H2,1-3H3,(H2,26,28)(H4,25,27,29,30,31)/t15?,17?,20-/m1/s1
InChIKeyLIOPZAHJRVUMSN-MKJPBZQASA-N
MW454.58 g/mol
LogP2.68
Rot. Bonds9

About 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea

1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea (PubChem CID 144598671) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
PubChem CID144598671
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC2CC(C(C)(C)O)C2)cn1)c1ccccc1
InChIInChI=1S/C24H34N6O3/c1-24(2,32)17-9-15(10-17)12-28-22(26)18-13-27-21(11-19(18)25)30-23(31)29-20(14-33-3)16-7-5-4-6-8-16/h4-8,11,13,15,17,20,32H,9-10,12,14H2,1-3H3,(H2,26,28)(H4,25,27,29,30,31)/t15?,17?,20-/m1/s1
InChIKeyLIOPZAHJRVUMSN-MKJPBZQASA-N
XLogP2.68
TPSA147.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
methyl N-[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395363
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
CID 144598708
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(methylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381189
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381024
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555095

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The IUPAC name of 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea (CID 144598671) is 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The canonical SMILES for 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea is COC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC2CC(C(C)(C)O)C2)cn1)c1ccccc1.
What is the InChIKey of 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The InChIKey is LIOPZAHJRVUMSN-MKJPBZQASA-N. The full InChI is InChI=1S/C24H34N6O3/c1-24(2,32)17-9-15(10-17)12-28-22(26)18-13-27-21(11-19(18)25)30-23(31)29-20(14-33-3)16-7-5-4-6-8-16/h4-8,11,13,15,17,20,32H,9-10,12,14H2,1-3H3,(H2,26,28)(H4,25,27,29,30,31)/t15?,17?,20-/m1/s1.
What are the key properties of 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea has a molecular weight of 454.58 g/mol, XLogP of 2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea is sourced from PubChem (CID 144598671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).