2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C23H30N6O3S — CID 77198754

IUPAC2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C23H30N6O3S/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyREWWRCOXSNNMEC-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.94
Rot. Bonds7

About 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 77198754) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID77198754
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C23H30N6O3S/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyREWWRCOXSNNMEC-UHFFFAOYSA-N
XLogP2.94
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-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 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 77198754) is 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is REWWRCOXSNNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 470.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 77198754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).