N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide

C20H27N7O2 — CID 123582247

IUPACN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCCNC1
InChIInChI=1S/C20H27N7O2/c28-19(15-2-1-6-21-12-15)26-20-22-7-3-17(25-20)18-10-16(13-24-27-18)23-11-14-4-8-29-9-5-14/h3,7,10,13-15,21H,1-2,4-6,8-9,11-12H2,(H,23,27)(H,22,25,26,28)
InChIKeyWZAGBURZDVOZMR-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.71
Rot. Bonds6

About N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide

N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 123582247) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID123582247
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC NameN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCCNC1
InChIInChI=1S/C20H27N7O2/c28-19(15-2-1-6-21-12-15)26-20-22-7-3-17(25-20)18-10-16(13-24-27-18)23-11-14-4-8-29-9-5-14/h3,7,10,13-15,21H,1-2,4-6,8-9,11-12H2,(H,23,27)(H,22,25,26,28)
InChIKeyWZAGBURZDVOZMR-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-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide (CID 123582247) is N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCCNC1.
What is the InChIKey of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is WZAGBURZDVOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c28-19(15-2-1-6-21-12-15)26-20-22-7-3-17(25-20)18-10-16(13-24-27-18)23-11-14-4-8-29-9-5-14/h3,7,10,13-15,21H,1-2,4-6,8-9,11-12H2,(H,23,27)(H,22,25,26,28).
What are the key properties of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide?
N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-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-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123582247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).