N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide

C26H30N8O2 — CID 155131220

About N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide

N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide (PubChem CID 155131220) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide
• PubChem CID: 155131220
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide
• SMILES: [H]/N=C/N=C(\N)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC5(CC5)C4)nc3n2)c1
• InChI: InChI=1S/C26H30N8O2/c1-17-14-35-11-10-34(17)24-20-5-6-21(18-3-2-4-19(13-18)22(28)29-16-27)30-23(20)31-25(32-24)33-9-12-36-26(15-33)7-8-26/h2-6,13,16-17H,7-12,14-15H2,1H3,(H3,27,28,29)/t17-/m0/s1
• InChIKey: NLZRMNLDXGXJMO-KRWDZBQOSA-N
• XLogP: 2.60
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide?

The IUPAC name of N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide (CID 155131220) is N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide.

What is the SMILES notation for N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide?

The canonical SMILES for N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide is [H]/N=C/N=C(\N)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC5(CC5)C4)nc3n2)c1.

What is the InChIKey of N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide?

The InChIKey is NLZRMNLDXGXJMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17-14-35-11-10-34(17)24-20-5-6-21(18-3-2-4-19(13-18)22(28)29-16-27)30-23(20)31-25(32-24)33-9-12-36-26(15-33)7-8-26/h2-6,13,16-17H,7-12,14-15H2,1H3,(H3,27,28,29)/t17-/m0/s1.

What are the key properties of N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide?

N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide has a molecular weight of 486.58 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methanimidoyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]benzenecarboximidamide is sourced from PubChem (CID 155131220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).