1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

C24H28N8O2 — CID 145099937

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
SMILES[H]/N=C/c1cc(NC(=O)NCC(c2ccccn2)N2CCOCC2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C24H28N8O2/c1-17-12-19(5-7-26-17)30-21-15-28-23(13-18(21)14-25)31-24(33)29-16-22(20-4-2-3-6-27-20)32-8-10-34-11-9-32/h2-7,12-15,22,25H,8-11,16H2,1H3,(H,26,30)(H2,28,29,31,33)/b25-14+
InChIKeyPQMQMZJXOVHKAE-AFUMVMLFSA-N
MW460.54 g/mol
LogP3.12
Rot. Bonds8

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea (PubChem CID 145099937) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
PubChem CID145099937
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea
SMILES[H]/N=C/c1cc(NC(=O)NCC(c2ccccn2)N2CCOCC2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C24H28N8O2/c1-17-12-19(5-7-26-17)30-21-15-28-23(13-18(21)14-25)31-24(33)29-16-22(20-4-2-3-6-27-20)32-8-10-34-11-9-32/h2-7,12-15,22,25H,8-11,16H2,1H3,(H,26,30)(H2,28,29,31,33)/b25-14+
InChIKeyPQMQMZJXOVHKAE-AFUMVMLFSA-N
XLogP3.12
TPSA128.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea (CID 145099937) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea is [H]/N=C/c1cc(NC(=O)NCC(c2ccccn2)N2CCOCC2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea?
The InChIKey is PQMQMZJXOVHKAE-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-17-12-19(5-7-26-17)30-21-15-28-23(13-18(21)14-25)31-24(33)29-16-22(20-4-2-3-6-27-20)32-8-10-34-11-9-32/h2-7,12-15,22,25H,8-11,16H2,1H3,(H,26,30)(H2,28,29,31,33)/b25-14+.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea has a molecular weight of 460.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 145099937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).