4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

C26H29N7O3S — CID 164618560

About 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 164618560) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• PubChem CID: 164618560
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2
• InChI: InChI=1S/C26H29N7O3S/c1-15-9-17(12-27)10-16(2)23(15)36-24-20-14-37-8-5-21(20)30-25(32-24)28-18-3-6-33(7-4-18)13-19-11-22(34)31-26(35)29-19/h9-11,18H,3-8,13-14H2,1-2H3,(H,28,30,32)(H2,29,31,34,35)
• InChIKey: NQEBFOWFZVGCIT-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 139.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 164618560) is 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2.

What is the InChIKey of 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The InChIKey is NQEBFOWFZVGCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-15-9-17(12-27)10-16(2)23(15)36-24-20-14-37-8-5-21(20)30-25(32-24)28-18-3-6-33(7-4-18)13-19-11-22(34)31-26(35)29-19/h9-11,18H,3-8,13-14H2,1-2H3,(H,28,30,32)(H2,29,31,34,35).

What are the key properties of 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 519.63 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 164618560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).