(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C22H28N6O3S — CID 46893744

IUPAC(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCN(c3nc4ccccc4o3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H28N6O3S/c1-14(2)17(13-29)23-20-19-16(7-12-32(19)30)24-21(26-20)27-8-10-28(11-9-27)22-25-15-5-3-4-6-18(15)31-22/h3-6,14,17,29H,7-13H2,1-2H3,(H,23,24,26)/t17-,32?/m0/s1
InChIKeyFZCCPGLIXRJIGI-BKVVKPGQSA-N
MW456.57 g/mol
LogP2.04
Rot. Bonds6

About (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 46893744) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID46893744
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCN(c3nc4ccccc4o3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H28N6O3S/c1-14(2)17(13-29)23-20-19-16(7-12-32(19)30)24-21(26-20)27-8-10-28(11-9-27)22-25-15-5-3-4-6-18(15)31-22/h3-6,14,17,29H,7-13H2,1-2H3,(H,23,24,26)/t17-,32?/m0/s1
InChIKeyFZCCPGLIXRJIGI-BKVVKPGQSA-N
XLogP2.04
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 46893744) is (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N2CCN(c3nc4ccccc4o3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is FZCCPGLIXRJIGI-BKVVKPGQSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-14(2)17(13-29)23-20-19-16(7-12-32(19)30)24-21(26-20)27-8-10-28(11-9-27)22-25-15-5-3-4-6-18(15)31-22/h3-6,14,17,29H,7-13H2,1-2H3,(H,23,24,26)/t17-,32?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 456.57 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 46893744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).