1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen

C20H30N6O2 — CID 145099904

IUPAC1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2OCC)ncc1Nc1ccnc(C)c1.[H][H].[H][H]
InChIInChI=1S/C20H26N6O2.2H2/c1-3-28-18-6-4-5-16(18)25-20(27)26-19-10-14(11-21)17(12-23-19)24-15-7-8-22-13(2)9-15;;/h7-12,16,18,21H,3-6H2,1-2H3,(H,22,24)(H2,23,25,26,27);2*1H/b21-11+;;/t16-,18-;;/m0../s1
InChIKeyTYCWUMNGFYRZLU-ZVMVDRBQSA-N
MW386.50 g/mol
LogP4.10
Rot. Bonds7

About 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen

1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen (PubChem CID 145099904) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
PubChem CID145099904
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2OCC)ncc1Nc1ccnc(C)c1.[H][H].[H][H]
InChIInChI=1S/C20H26N6O2.2H2/c1-3-28-18-6-4-5-16(18)25-20(27)26-19-10-14(11-21)17(12-23-19)24-15-7-8-22-13(2)9-15;;/h7-12,16,18,21H,3-6H2,1-2H3,(H,22,24)(H2,23,25,26,27);2*1H/b21-11+;;/t16-,18-;;/m0../s1
InChIKeyTYCWUMNGFYRZLU-ZVMVDRBQSA-N
XLogP4.10
TPSA112.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2S)-2-pyridin-3-yloxycyclopentyl]urea
CID 145106100
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
CID 145099850
1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
CID 146229623
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 145099939
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-1-methyl-4-(3-methylthiophen-2-yl)pyrrolidin-3-yl]urea
CID 145106189
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 145099861
1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145106253
[(Z)-4-imino-1-[[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]carbamoylamino]pent-2-en-2-yl]-methylazanium
CID 145100005
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
CID 146229660
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
CID 145099937
[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium
CID 145106088
4-methanimidoyl-5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine;N-[(3-methylsulfanylphenyl)methyl]hydroxylamine;molecular hydrogen;dihydrate
CID 145099836

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?
The IUPAC name of 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen (CID 145099904) is 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?
The canonical SMILES for 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen is [H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2OCC)ncc1Nc1ccnc(C)c1.[H][H].[H][H].
What is the InChIKey of 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?
The InChIKey is TYCWUMNGFYRZLU-ZVMVDRBQSA-N. The full InChI is InChI=1S/C20H26N6O2.2H2/c1-3-28-18-6-4-5-16(18)25-20(27)26-19-10-14(11-21)17(12-23-19)24-15-7-8-22-13(2)9-15;;/h7-12,16,18,21H,3-6H2,1-2H3,(H,22,24)(H2,23,25,26,27);2*1H/b21-11+;;/t16-,18-;;/m0../s1.
What are the key properties of 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?
1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen has a molecular weight of 386.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen is sourced from PubChem (CID 145099904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).