1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea

C24H26N6O — CID 145099850

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C24H26N6O/c1-16-12-19(10-11-26-16)28-22-15-27-23(13-18(22)14-25)30-24(31)29-21-9-5-8-20(21)17-6-3-2-4-7-17/h2-4,6-7,10-15,20-21,25H,5,8-9H2,1H3,(H,26,28)(H2,27,29,30,31)/b25-14+/t20-,21+/m1/s1
InChIKeyCFJVYCDKAUFLPH-FOYRYCBESA-N
MW414.51 g/mol
LogP4.98
Rot. Bonds6

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea (PubChem CID 145099850) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
PubChem CID145099850
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C24H26N6O/c1-16-12-19(10-11-26-16)28-22-15-27-23(13-18(22)14-25)30-24(31)29-21-9-5-8-20(21)17-6-3-2-4-7-17/h2-4,6-7,10-15,20-21,25H,5,8-9H2,1H3,(H,26,28)(H2,27,29,30,31)/b25-14+/t20-,21+/m1/s1
InChIKeyCFJVYCDKAUFLPH-FOYRYCBESA-N
XLogP4.98
TPSA102.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea (CID 145099850) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea is [H]/N=C/c1cc(NC(=O)N[C@H]2CCC[C@@H]2c2ccccc2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea?
The InChIKey is CFJVYCDKAUFLPH-FOYRYCBESA-N. The full InChI is InChI=1S/C24H26N6O/c1-16-12-19(10-11-26-16)28-22-15-27-23(13-18(22)14-25)30-24(31)29-21-9-5-8-20(21)17-6-3-2-4-7-17/h2-4,6-7,10-15,20-21,25H,5,8-9H2,1H3,(H,26,28)(H2,27,29,30,31)/b25-14+/t20-,21+/m1/s1.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea has a molecular weight of 414.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(1S,2R)-2-phenylcyclopentyl]urea is sourced from PubChem (CID 145099850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).