1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C30H36FN5O6S — CID 129165185

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C
InChIInChI=1S/C30H36FN5O6S/c1-18(2)42-23(21-16-20(31)8-9-22(21)40-6)17-34-27-24(19(3)26(43-27)35-11-7-10-32-35)25(37)36(29(34)39)30(4,5)28(38)33-12-14-41-15-13-33/h7-11,16,18,23H,12-15,17H2,1-6H3/t23-/m0/s1
InChIKeyBTQQBBCBAQMEKP-QHCPKHFHSA-N
MW613.71 g/mol
LogP3.63
Rot. Bonds9

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129165185) has the molecular formula C30H36FN5O6S and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129165185
Molecular FormulaC30H36FN5O6S
Molecular Weight613.71 g/mol
Exact Mass613.24
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C
InChIInChI=1S/C30H36FN5O6S/c1-18(2)42-23(21-16-20(31)8-9-22(21)40-6)17-34-27-24(19(3)26(43-27)35-11-7-10-32-35)25(37)36(29(34)39)30(4,5)28(38)33-12-14-41-15-13-33/h7-11,16,18,23H,12-15,17H2,1-6H3/t23-/m0/s1
InChIKeyBTQQBBCBAQMEKP-QHCPKHFHSA-N
XLogP3.63
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129165185) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCOCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BTQQBBCBAQMEKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36FN5O6S/c1-18(2)42-23(21-16-20(31)8-9-22(21)40-6)17-34-27-24(19(3)26(43-27)35-11-7-10-32-35)25(37)36(29(34)39)30(4,5)28(38)33-12-14-41-15-13-33/h7-11,16,18,23H,12-15,17H2,1-6H3/t23-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 613.71 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129165185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).