4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide

About 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide

4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide (PubChem CID 144509998) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name	4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide
PubChem CID	144509998
Molecular Formula	C32H37N7O3
Molecular Weight	567.69 g/mol
Exact Mass	567.30
IUPAC Name	4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide
SMILES	[H]/N=C(\c1ccc(C(=O)Nc2cc(CC)ccn2)cc1)c1c(N[C@H]2CC23CCCN(C(=O)C2(C)COC2)C3)ccnc1N
InChI	InChI=1S/C32H37N7O3/c1-3-20-9-12-35-25(15-20)38-29(40)22-7-5-21(6-8-22)27(33)26-23(10-13-36-28(26)34)37-24-16-32(24)11-4-14-39(17-32)30(41)31(2)18-42-19-31/h5-10,12-13,15,24,33H,3-4,11,14,16-19H2,1-2H3,(H3,34,36,37)(H,35,38,40)/b33-27+/t24-,32?/m0/s1
InChIKey	MPABNXNUGFKRFK-OBVZZWIPSA-N
XLogP	4.12
TPSA	146.32 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide (CID 144509998) is 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide is [H]/N=C(\c1ccc(C(=O)Nc2cc(CC)ccn2)cc1)c1c(N[C@H]2CC23CCCN(C(=O)C2(C)COC2)C3)ccnc1N.

What is the InChIKey of 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide?

The InChIKey is MPABNXNUGFKRFK-OBVZZWIPSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-3-20-9-12-35-25(15-20)38-29(40)22-7-5-21(6-8-22)27(33)26-23(10-13-36-28(26)34)37-24-16-32(24)11-4-14-39(17-32)30(41)31(2)18-42-19-31/h5-10,12-13,15,24,33H,3-4,11,14,16-19H2,1-2H3,(H3,34,36,37)(H,35,38,40)/b33-27+/t24-,32?/m0/s1.

What are the key properties of 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide?

4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide has a molecular weight of 567.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-[[(2S)-5-(3-methyloxetane-3-carbonyl)-5-azaspiro[2.5]octan-2-yl]amino]pyridine-3-carboximidoyl]-N-(4-ethyl-2-pyridinyl)benzamide is sourced from PubChem (CID 144509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).