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

C19H25N7O2 — CID 123268667

IUPACN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCNC1
InChIInChI=1S/C19H25N7O2/c27-18(14-1-5-20-11-14)25-19-21-6-2-16(24-19)17-9-15(12-23-26-17)22-10-13-3-7-28-8-4-13/h2,6,9,12-14,20H,1,3-5,7-8,10-11H2,(H,22,26)(H,21,24,25,27)
InChIKeyQXYYIJDEAJXKKH-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.32
Rot. Bonds6

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

N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123268667) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide
PubChem CID123268667
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC NameN-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCNC1
InChIInChI=1S/C19H25N7O2/c27-18(14-1-5-20-11-14)25-19-21-6-2-16(24-19)17-9-15(12-23-26-17)22-10-13-3-7-28-8-4-13/h2,6,9,12-14,20H,1,3-5,7-8,10-11H2,(H,22,26)(H,21,24,25,27)
InChIKeyQXYYIJDEAJXKKH-UHFFFAOYSA-N
XLogP1.32
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.32
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]pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide (CID 123268667) is N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nccc(-c2cc(NCC3CCOCC3)cnn2)n1)C1CCNC1.
What is the InChIKey of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is QXYYIJDEAJXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c27-18(14-1-5-20-11-14)25-19-21-6-2-16(24-19)17-9-15(12-23-26-17)22-10-13-3-7-28-8-4-13/h2,6,9,12-14,20H,1,3-5,7-8,10-11H2,(H,22,26)(H,21,24,25,27).
What are the key properties of N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?
N-[4-[5-(oxan-4-ylmethylamino)pyridazin-3-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 1.32, 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]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123268667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).