1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea

C19H25N7O — CID 146229623

IUPAC1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCN(CC)C2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C19H25N7O/c1-3-26-7-5-16(12-26)24-19(27)25-18-9-14(10-20)17(11-22-18)23-15-4-6-21-13(2)8-15/h4,6,8-11,16,20H,3,5,7,12H2,1-2H3,(H,21,23)(H2,22,24,25,27)/b20-10+/t16-/m0/s1
InChIKeyGAJJOAJJGQJUAP-UWSDUSPXSA-N
MW367.46 g/mol
LogP2.74
Rot. Bonds6

About 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea

1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea (PubChem CID 146229623) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
PubChem CID146229623
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCN(CC)C2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C19H25N7O/c1-3-26-7-5-16(12-26)24-19(27)25-18-9-14(10-20)17(11-22-18)23-15-4-6-21-13(2)8-15/h4,6,8-11,16,20H,3,5,7,12H2,1-2H3,(H,21,23)(H2,22,24,25,27)/b20-10+/t16-/m0/s1
InChIKeyGAJJOAJJGQJUAP-UWSDUSPXSA-N
XLogP2.74
TPSA106.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.74
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-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 145099939
1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145106253
1-[(1S,2S)-2-ethoxycyclopentyl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
CID 145099904
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-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
CID 145099850
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-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
CID 145099937
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
CID 146229660
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea
CID 47349344
1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea?
The IUPAC name of 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea (CID 146229623) is 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea.
What is the SMILES notation for 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea?
The canonical SMILES for 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea is [H]/N=C/c1cc(NC(=O)N[C@H]2CCN(CC)C2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea?
The InChIKey is GAJJOAJJGQJUAP-UWSDUSPXSA-N. The full InChI is InChI=1S/C19H25N7O/c1-3-26-7-5-16(12-26)24-19(27)25-18-9-14(10-20)17(11-22-18)23-15-4-6-21-13(2)8-15/h4,6,8-11,16,20H,3,5,7,12H2,1-2H3,(H,21,23)(H2,22,24,25,27)/b20-10+/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea?
1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea has a molecular weight of 367.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-ethylpyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea is sourced from PubChem (CID 146229623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).