N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C20H27N7O2 — CID 123303751

IUPACN-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)ncn1)C1CCCNC1
InChIInChI=1S/C20H27N7O2/c28-20(15-2-1-5-21-11-15)26-19-9-17(23-13-24-19)18-8-16(12-25-27-18)22-10-14-3-6-29-7-4-14/h8-9,12-15,21H,1-7,10-11H2,(H,22,27)(H,23,24,26,28)
InChIKeyUABQQCQXVIOJOC-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.71
Rot. Bonds6

About N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide

N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123303751) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID123303751
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC NameN-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)ncn1)C1CCCNC1
InChIInChI=1S/C20H27N7O2/c28-20(15-2-1-5-21-11-15)26-19-9-17(23-13-24-19)18-8-16(12-25-27-18)22-10-14-3-6-29-7-4-14/h8-9,12-15,21H,1-7,10-11H2,(H,22,27)(H,23,24,26,28)
InChIKeyUABQQCQXVIOJOC-UHFFFAOYSA-N
XLogP1.71
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123303751) is N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(NCC3CCOCC3)cnn2)ncn1)C1CCCNC1.
What is the InChIKey of N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is UABQQCQXVIOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c28-20(15-2-1-5-21-11-15)26-19-9-17(23-13-24-19)18-8-16(12-25-27-18)22-10-14-3-6-29-7-4-14/h8-9,12-15,21H,1-7,10-11H2,(H,22,27)(H,23,24,26,28).
What are the key properties of N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123303751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).