1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

C16H21N7O — CID 56778531

IUPAC1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C16H21N7O/c24-15(4-10-19-16-17-7-2-8-18-16)23-11-5-13(6-12-23)21-14-3-1-9-20-22-14/h1-3,7-9,13H,4-6,10-12H2,(H,21,22)(H,17,18,19)
InChIKeyCPNXHXBYABYSNK-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.17
Rot. Bonds6

About 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one

1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (PubChem CID 56778531) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
PubChem CID56778531
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
SMILESO=C(CCNc1ncccn1)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C16H21N7O/c24-15(4-10-19-16-17-7-2-8-18-16)23-11-5-13(6-12-23)21-14-3-1-9-20-22-14/h1-3,7-9,13H,4-6,10-12H2,(H,21,22)(H,17,18,19)
InChIKeyCPNXHXBYABYSNK-UHFFFAOYSA-N
XLogP1.17
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one (CID 56778531) is 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is O=C(CCNc1ncccn1)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
The InChIKey is CPNXHXBYABYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c24-15(4-10-19-16-17-7-2-8-18-16)23-11-5-13(6-12-23)21-14-3-1-9-20-22-14/h1-3,7-9,13H,4-6,10-12H2,(H,21,22)(H,17,18,19).
What are the key properties of 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one?
1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one has a molecular weight of 327.39 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridazin-3-ylamino)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one is sourced from PubChem (CID 56778531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).