2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C39H48ClF3N8O6S2 — CID 159566007

About 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 159566007) has the molecular formula C39H48ClF3N8O6S2 and a molecular weight of 881.44 g/mol. Its IUPAC name is 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
• PubChem CID: 159566007
• Molecular Formula: C39H48ClF3N8O6S2
• Molecular Weight: 881.44 g/mol
• Exact Mass: 880.28
• IUPAC Name: 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
• SMILES: O=C(N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1)C(F)(F)F.O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C28H34F3N5O4S.C11H14ClN3O2S/c29-28(30,31)26(37)35-10-3-18-1-2-22(17-19(18)4-11-35)40-21-5-12-36(13-6-21)27-33-23-9-16-41(38)24(23)25(34-27)32-20-7-14-39-15-8-20;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7/h1-2,17,20-21H,3-16H2,(H,32,33,34);7H,1-6H2,(H,13,14,15)
• InChIKey: MHEXNGVSAQOGKU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 161.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The IUPAC name of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 159566007) is 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

What is the SMILES notation for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The canonical SMILES for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1)C(F)(F)F.O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.

What is the InChIKey of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The InChIKey is MHEXNGVSAQOGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4S.C11H14ClN3O2S/c29-28(30,31)26(37)35-10-3-18-1-2-22(17-19(18)4-11-35)40-21-5-12-36(13-6-21)27-33-23-9-16-41(38)24(23)25(34-27)32-20-7-14-39-15-8-20;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7/h1-2,17,20-21H,3-16H2,(H,32,33,34);7H,1-6H2,(H,13,14,15).

What are the key properties of 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 881.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 159566007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).