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

C23H32N4O3S — CID 58117617

IUPAC1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-15(2)19(14-28)24-21-20-18(8-13-31(20)30)25-22(26-21)27-11-9-23(29,10-12-27)17-6-4-16(3)5-7-17/h4-7,15,19,28-29H,8-14H2,1-3H3,(H,24,25,26)/t19-,31?/m0/s1
InChIKeyLXZOHPBMOHZZJT-LRECHQAASA-N
MW444.60 g/mol
LogP2.37
Rot. Bonds6

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

1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol (PubChem CID 58117617) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
PubChem CID58117617
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-15(2)19(14-28)24-21-20-18(8-13-31(20)30)25-22(26-21)27-11-9-23(29,10-12-27)17-6-4-16(3)5-7-17/h4-7,15,19,28-29H,8-14H2,1-3H3,(H,24,25,26)/t19-,31?/m0/s1
InChIKeyLXZOHPBMOHZZJT-LRECHQAASA-N
XLogP2.37
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol (CID 58117617) is 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol is Cc1ccc(C2(O)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol?
The InChIKey is LXZOHPBMOHZZJT-LRECHQAASA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-15(2)19(14-28)24-21-20-18(8-13-31(20)30)25-22(26-21)27-11-9-23(29,10-12-27)17-6-4-16(3)5-7-17/h4-7,15,19,28-29H,8-14H2,1-3H3,(H,24,25,26)/t19-,31?/m0/s1.
What are the key properties of 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol?
1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol has a molecular weight of 444.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 58117617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).