[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine

C25H28N6O2S — CID 58441702

IUPAC[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine
SMILESNCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2
InChIInChI=1S/C25H28N6O2S/c26-14-24-4-6-25(7-5-24,33-15-24)20-12-19-21(34-20)23(31-8-10-32-11-9-31)29-22(28-19)16-2-1-3-18-17(16)13-27-30-18/h1-3,12-13H,4-11,14-15,26H2,(H,27,30)
InChIKeyGFIIJCJMYZJKCJ-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.82
Rot. Bonds4

About [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine

[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine (PubChem CID 58441702) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine
PubChem CID58441702
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine
SMILESNCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2
InChIInChI=1S/C25H28N6O2S/c26-14-24-4-6-25(7-5-24,33-15-24)20-12-19-21(34-20)23(31-8-10-32-11-9-31)29-22(28-19)16-2-1-3-18-17(16)13-27-30-18/h1-3,12-13H,4-11,14-15,26H2,(H,27,30)
InChIKeyGFIIJCJMYZJKCJ-UHFFFAOYSA-N
XLogP3.82
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine?
The IUPAC name of [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine (CID 58441702) is [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine.
What is the SMILES notation for [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine?
The canonical SMILES for [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine is NCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2.
What is the InChIKey of [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine?
The InChIKey is GFIIJCJMYZJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c26-14-24-4-6-25(7-5-24,33-15-24)20-12-19-21(34-20)23(31-8-10-32-11-9-31)29-22(28-19)16-2-1-3-18-17(16)13-27-30-18/h1-3,12-13H,4-11,14-15,26H2,(H,27,30).
What are the key properties of [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine?
[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine has a molecular weight of 476.61 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methanamine is sourced from PubChem (CID 58441702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).