tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate

C24H31ClN4O4S — CID 155146795

IUPACtert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)sc2C1(C)C
InChIInChI=1S/C24H31ClN4O4S/c1-13(21(31)33-23(2,3)4)29-20(30)15-11-17(34-19(15)24(29,5)6)18-16(25)12-26-22(28-18)27-14-7-9-32-10-8-14/h11-14H,7-10H2,1-6H3,(H,26,27,28)
InChIKeyCTQBQYSFKKPIJX-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate

tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate (PubChem CID 155146795) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
PubChem CID155146795
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC Nametert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)sc2C1(C)C
InChIInChI=1S/C24H31ClN4O4S/c1-13(21(31)33-23(2,3)4)29-20(30)15-11-17(34-19(15)24(29,5)6)18-16(25)12-26-22(28-18)27-14-7-9-32-10-8-14/h11-14H,7-10H2,1-6H3,(H,26,27,28)
InChIKeyCTQBQYSFKKPIJX-UHFFFAOYSA-N
XLogP4.87
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate (CID 155146795) is tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate is CC(C(=O)OC(C)(C)C)N1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)sc2C1(C)C.
What is the InChIKey of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The InChIKey is CTQBQYSFKKPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-13(21(31)33-23(2,3)4)29-20(30)15-11-17(34-19(15)24(29,5)6)18-16(25)12-26-22(28-18)27-14-7-9-32-10-8-14/h11-14H,7-10H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate has a molecular weight of 507.06 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate is sourced from PubChem (CID 155146795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).