[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone

C23H31N7O3 — CID 21306829

IUPAC[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
SMILESCO/N=C(\c1ccccn1)C1(O)CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H31N7O3/c1-33-28-20(19-4-2-3-9-25-19)23(32)7-12-30(13-8-23)21(31)18-5-10-29(11-6-18)16-17-14-26-22(24)27-15-17/h2-4,9,14-15,18,32H,5-8,10-13,16H2,1H3,(H2,24,26,27)/b28-20+
InChIKeyXXTBNNUYFOGVFN-VFCFBJKWSA-N
MW453.55 g/mol
LogP1.07
Rot. Bonds6

About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 21306829) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
PubChem CID21306829
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
SMILESCO/N=C(\c1ccccn1)C1(O)CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C23H31N7O3/c1-33-28-20(19-4-2-3-9-25-19)23(32)7-12-30(13-8-23)21(31)18-5-10-29(11-6-18)16-17-14-26-22(24)27-15-17/h2-4,9,14-15,18,32H,5-8,10-13,16H2,1H3,(H2,24,26,27)/b28-20+
InChIKeyXXTBNNUYFOGVFN-VFCFBJKWSA-N
XLogP1.07
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.07
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'}

Analyze [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone (CID 21306829) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is CO/N=C(\c1ccccn1)C1(O)CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?
The InChIKey is XXTBNNUYFOGVFN-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-33-28-20(19-4-2-3-9-25-19)23(32)7-12-30(13-8-23)21(31)18-5-10-29(11-6-18)16-17-14-26-22(24)27-15-17/h2-4,9,14-15,18,32H,5-8,10-13,16H2,1H3,(H2,24,26,27)/b28-20+.
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-hydroxy-4-[(E)-N-methoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 21306829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).