4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C22H27FN4O3S — CID 58117706

IUPAC4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H27FN4O3S/c1-14-10-15(12-16(23)11-14)22(29)5-7-27(8-6-22)20-24-17-2-9-31(30)18(17)19(25-20)26-21(13-28)3-4-21/h10-12,28-29H,2-9,13H2,1H3,(H,24,25,26)
InChIKeyJNDLQXOFBBACAR-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.01
Rot. Bonds5

About 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 58117706) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID58117706
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C22H27FN4O3S/c1-14-10-15(12-16(23)11-14)22(29)5-7-27(8-6-22)20-24-17-2-9-31(30)18(17)19(25-20)26-21(13-28)3-4-21/h10-12,28-29H,2-9,13H2,1H3,(H,24,25,26)
InChIKeyJNDLQXOFBBACAR-UHFFFAOYSA-N
XLogP2.01
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 58117706) is 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is JNDLQXOFBBACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-14-10-15(12-16(23)11-14)22(29)5-7-27(8-6-22)20-24-17-2-9-31(30)18(17)19(25-20)26-21(13-28)3-4-21/h10-12,28-29H,2-9,13H2,1H3,(H,24,25,26).
What are the key properties of 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 446.55 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 58117706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).