tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate

C23H28ClN5O4 — CID 170020034

IUPACtert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)nc2C1=O
InChIInChI=1S/C23H28ClN5O4/c1-13(21(31)33-23(2,3)4)29-12-14-5-6-17(27-18(14)20(29)30)19-16(24)11-25-22(28-19)26-15-7-9-32-10-8-15/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,25,26,28)
InChIKeyMQQXBZPCRNCDTQ-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate

tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate (PubChem CID 170020034) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate
PubChem CID170020034
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Nametert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)nc2C1=O
InChIInChI=1S/C23H28ClN5O4/c1-13(21(31)33-23(2,3)4)29-12-14-5-6-17(27-18(14)20(29)30)19-16(24)11-25-22(28-19)26-15-7-9-32-10-8-15/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,25,26,28)
InChIKeyMQQXBZPCRNCDTQ-UHFFFAOYSA-N
XLogP3.47
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.47
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]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate?
The IUPAC name of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate (CID 170020034) is tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate?
The canonical SMILES for tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate is CC(C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)nc2C1=O.
What is the InChIKey of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate?
The InChIKey is MQQXBZPCRNCDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-13(21(31)33-23(2,3)4)29-12-14-5-6-17(27-18(14)20(29)30)19-16(24)11-25-22(28-19)26-15-7-9-32-10-8-15/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,25,26,28).
What are the key properties of tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate?
tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate has a molecular weight of 473.96 g/mol, XLogP of 3.47, 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]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate is sourced from PubChem (CID 170020034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).