N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide

C28H30N8O2 — CID 91502078

About N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide

N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide (PubChem CID 91502078) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide.

Molecular Properties

• Compound Name: N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide
• PubChem CID: 91502078
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide
• SMILES: CC1C=C(/N=C/N=C/N)C=CC1CNc1nc(OC2CC2)c2nc(-c3ccc(OC4CC4)nc3)ccc2n1
• InChI: InChI=1S/C28H30N8O2/c1-17-12-20(33-16-30-15-29)4-2-18(17)13-32-28-35-24-10-9-23(34-26(24)27(36-28)38-22-7-8-22)19-3-11-25(31-14-19)37-21-5-6-21/h2-4,9-12,14-18,21-22H,5-8,13H2,1H3,(H2,29,30,33)(H,32,35,36)
• InChIKey: DTGVTPXXBUVPKH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 132.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.30
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-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide?

The IUPAC name of N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide (CID 91502078) is N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide.

What is the SMILES notation for N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide?

The canonical SMILES for N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide is CC1C=C(/N=C/N=C/N)C=CC1CNc1nc(OC2CC2)c2nc(-c3ccc(OC4CC4)nc3)ccc2n1.

What is the InChIKey of N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide?

The InChIKey is DTGVTPXXBUVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-17-12-20(33-16-30-15-29)4-2-18(17)13-32-28-35-24-10-9-23(34-26(24)27(36-28)38-22-7-8-22)19-3-11-25(31-14-19)37-21-5-6-21/h2-4,9-12,14-18,21-22H,5-8,13H2,1H3,(H2,29,30,33)(H,32,35,36).

What are the key properties of N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide?

N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide has a molecular weight of 510.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethylidene)-N'-[4-[[[4-cyclopropyloxy-6-(6-cyclopropyloxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]methanimidamide is sourced from PubChem (CID 91502078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).