N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

C21H27N9 — CID 123361150

About N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (PubChem CID 123361150) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.

Molecular Properties

• Compound Name: N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
• PubChem CID: 123361150
• Molecular Formula: C21H27N9
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.24
• IUPAC Name: N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
• SMILES: [H]/N=C1\CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1/C=N/C
• InChI: InChI=1S/C21H27N9/c1-13(2)30-14(3)26-17-11-25-20(9-18(17)30)27-19-5-7-24-21(28-19)29-8-6-16(22)15(12-29)10-23-4/h5,7,9-11,13,15,22H,6,8,12H2,1-4H3,(H,24,25,27,28)/b22-16+,23-10+
• InChIKey: SHIDFHIHHJOSPL-BGFVVBSLSA-N
• XLogP: 3.40
• TPSA: 107.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?

The IUPAC name of N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (CID 123361150) is N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.

What is the SMILES notation for N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?

The canonical SMILES for N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is [H]/N=C1\CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1/C=N/C.

What is the InChIKey of N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?

The InChIKey is SHIDFHIHHJOSPL-BGFVVBSLSA-N. The full InChI is InChI=1S/C21H27N9/c1-13(2)30-14(3)26-17-11-25-20(9-18(17)30)27-19-5-7-24-21(28-19)29-8-6-16(22)15(12-29)10-23-4/h5,7,9-11,13,15,22H,6,8,12H2,1-4H3,(H,24,25,27,28)/b22-16+,23-10+.

What are the key properties of N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?

N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine has a molecular weight of 405.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-imino-3-(methyliminomethyl)piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 123361150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).