4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

C21H28N8O2 — CID 12004397

IUPAC4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C21H28N8O2/c1-31-25-14-18-19(22)23-15-24-20(18)28-10-12-29(13-11-28)21(30)26-16-4-6-17(7-5-16)27-8-2-3-9-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,26,30)(H2,22,23,24)/b25-14+
InChIKeyNGTMSDLBZFUAFC-AFUMVMLFSA-N
MW424.51 g/mol
LogP1.99
Rot. Bonds5

About 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 12004397) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
PubChem CID12004397
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C21H28N8O2/c1-31-25-14-18-19(22)23-15-24-20(18)28-10-12-29(13-11-28)21(30)26-16-4-6-17(7-5-16)27-8-2-3-9-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,26,30)(H2,22,23,24)/b25-14+
InChIKeyNGTMSDLBZFUAFC-AFUMVMLFSA-N
XLogP1.99
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (CID 12004397) is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is NGTMSDLBZFUAFC-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-31-25-14-18-19(22)23-15-24-20(18)28-10-12-29(13-11-28)21(30)26-16-4-6-17(7-5-16)27-8-2-3-9-27/h4-7,14-15H,2-3,8-13H2,1H3,(H,26,30)(H2,22,23,24)/b25-14+.
What are the key properties of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).