4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

C21H28N8O3 — CID 12004396

IUPAC4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCCC3)nc2)CC1
InChIInChI=1S/C21H28N8O3/c1-31-26-13-17-19(22)24-14-25-20(17)28-8-10-29(11-9-28)21(30)27-15-6-7-18(23-12-15)32-16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,27,30)(H2,22,24,25)/b26-13+
InChIKeyUEUQYUAIKOMOOP-LGJNPRDNSA-N
MW440.51 g/mol
LogP2.11
Rot. Bonds6

About 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 12004396) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
PubChem CID12004396
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCCC3)nc2)CC1
InChIInChI=1S/C21H28N8O3/c1-31-26-13-17-19(22)24-14-25-20(17)28-8-10-29(11-9-28)21(30)27-15-6-7-18(23-12-15)32-16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,27,30)(H2,22,24,25)/b26-13+
InChIKeyUEUQYUAIKOMOOP-LGJNPRDNSA-N
XLogP2.11
TPSA131.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (CID 12004396) is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC3CCCC3)nc2)CC1.
What is the InChIKey of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is UEUQYUAIKOMOOP-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-31-26-13-17-19(22)24-14-25-20(17)28-8-10-29(11-9-28)21(30)27-15-6-7-18(23-12-15)32-16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,27,30)(H2,22,24,25)/b26-13+.
What are the key properties of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).