[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate

C16H20N6O3 — CID 140653841

IUPAC[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate
SMILESCOc1ncccc1Nc1nccc(NOC(=O)N2CCCCC2)n1
InChIInChI=1S/C16H20N6O3/c1-24-14-12(6-5-8-17-14)19-15-18-9-7-13(20-15)21-25-16(23)22-10-3-2-4-11-22/h5-9H,2-4,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyLMCZKIKCLXRVPV-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.57
Rot. Bonds5

About [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate

[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate (PubChem CID 140653841) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate
PubChem CID140653841
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate
SMILESCOc1ncccc1Nc1nccc(NOC(=O)N2CCCCC2)n1
InChIInChI=1S/C16H20N6O3/c1-24-14-12(6-5-8-17-14)19-15-18-9-7-13(20-15)21-25-16(23)22-10-3-2-4-11-22/h5-9H,2-4,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyLMCZKIKCLXRVPV-UHFFFAOYSA-N
XLogP2.57
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate?
The IUPAC name of [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate (CID 140653841) is [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate.
What is the SMILES notation for [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate?
The canonical SMILES for [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate is COc1ncccc1Nc1nccc(NOC(=O)N2CCCCC2)n1.
What is the InChIKey of [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate?
The InChIKey is LMCZKIKCLXRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-24-14-12(6-5-8-17-14)19-15-18-9-7-13(20-15)21-25-16(23)22-10-3-2-4-11-22/h5-9H,2-4,10-11H2,1H3,(H2,18,19,20,21).
What are the key properties of [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate?
[[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino] piperidine-1-carboxylate is sourced from PubChem (CID 140653841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).