2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol

C21H27N5O3S — CID 42606536

About 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol

2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol (PubChem CID 42606536) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
• PubChem CID: 42606536
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
• SMILES: O=S1CCc2nc(N3CCN(c4ccccc4O)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C21H27N5O3S/c27-18-4-2-1-3-17(18)25-8-10-26(11-9-25)21-23-16-7-14-30(28)19(16)20(24-21)22-15-5-12-29-13-6-15/h1-4,15,27H,5-14H2,(H,22,23,24)
• InChIKey: VTUGVNDNYPOBOS-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol?

The IUPAC name of 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol (CID 42606536) is 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol.

What is the SMILES notation for 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol?

The canonical SMILES for 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol is O=S1CCc2nc(N3CCN(c4ccccc4O)CC3)nc(NC3CCOCC3)c21.

What is the InChIKey of 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol?

The InChIKey is VTUGVNDNYPOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c27-18-4-2-1-3-17(18)25-8-10-26(11-9-25)21-23-16-7-14-30(28)19(16)20(24-21)22-15-5-12-29-13-6-15/h1-4,15,27H,5-14H2,(H,22,23,24).

What are the key properties of 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol?

2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol has a molecular weight of 429.55 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 42606536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).