5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine

C22H35N9O3 — CID 143221012

IUPAC5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
SMILES[H]/N=C(\COCCOC)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC
InChIInChI=1S/C22H35N9O3/c1-4-33-10-8-26-20-19(17(23)14-34-12-11-32-3)29-22(31-9-7-25-16(2)13-31)30-21(20)28-18-5-6-24-15-27-18/h5-6,15-16,23,25-26H,4,7-14H2,1-3H3,(H,24,27,28,29,30)/b23-17+/t16-/m1/s1
InChIKeyJFKFZFKMOKOFFS-WKRZDEFASA-N
MW473.58 g/mol
LogP1.29
Rot. Bonds14

About 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine

5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine (PubChem CID 143221012) has the molecular formula C22H35N9O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
PubChem CID143221012
Molecular FormulaC22H35N9O3
Molecular Weight473.58 g/mol
Exact Mass473.29
IUPAC Name5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
SMILES[H]/N=C(\COCCOC)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC
InChIInChI=1S/C22H35N9O3/c1-4-33-10-8-26-20-19(17(23)14-34-12-11-32-3)29-22(31-9-7-25-16(2)13-31)30-21(20)28-18-5-6-24-15-27-18/h5-6,15-16,23,25-26H,4,7-14H2,1-3H3,(H,24,27,28,29,30)/b23-17+/t16-/m1/s1
InChIKeyJFKFZFKMOKOFFS-WKRZDEFASA-N
XLogP1.29
TPSA142.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The IUPAC name of 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine (CID 143221012) is 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The canonical SMILES for 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine is [H]/N=C(\COCCOC)c1nc(N2CCN[C@H](C)C2)nc(Nc2ccncn2)c1NCCOCC.
What is the InChIKey of 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The InChIKey is JFKFZFKMOKOFFS-WKRZDEFASA-N. The full InChI is InChI=1S/C22H35N9O3/c1-4-33-10-8-26-20-19(17(23)14-34-12-11-32-3)29-22(31-9-7-25-16(2)13-31)30-21(20)28-18-5-6-24-15-27-18/h5-6,15-16,23,25-26H,4,7-14H2,1-3H3,(H,24,27,28,29,30)/b23-17+/t16-/m1/s1.
What are the key properties of 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine has a molecular weight of 473.58 g/mol, XLogP of 1.29, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethoxyethyl)-6-[2-(2-methoxyethoxy)ethanimidoyl]-2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 143221012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).