2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C22H27N7O2 — CID 126938482

About 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126938482) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126938482
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
• SMILES: O=c1cc2c(nn1CCN1CCCCC1CNc1ncnc3cnccc13)CCOC2
• InChI: InChI=1S/C22H27N7O2/c30-21-11-16-14-31-10-5-19(16)27-29(21)9-8-28-7-2-1-3-17(28)12-24-22-18-4-6-23-13-20(18)25-15-26-22/h4,6,11,13,15,17H,1-3,5,7-10,12,14H2,(H,24,25,26)
• InChIKey: OZCJDRWZORBSHK-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126938482) is 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1ncnc3cnccc13)CCOC2.

What is the InChIKey of 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

The InChIKey is OZCJDRWZORBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c30-21-11-16-14-31-10-5-19(16)27-29(21)9-8-28-7-2-1-3-17(28)12-24-22-18-4-6-23-13-20(18)25-15-26-22/h4,6,11,13,15,17H,1-3,5,7-10,12,14H2,(H,24,25,26).

What are the key properties of 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?

2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 421.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126938482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).