methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C15H19ClN4O4 — CID 87428171

IUPACmethyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClN4O4/c1-15(2,3)24-14(22)17-5-6-20-10(12(21)23-4)7-9-8-18-13(16)19-11(9)20/h7-8H,5-6H2,1-4H3,(H,17,22)
InChIKeyRUGCCINULAWWGH-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 87428171) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID87428171
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClN4O4/c1-15(2,3)24-14(22)17-5-6-20-10(12(21)23-4)7-9-8-18-13(16)19-11(9)20/h7-8H,5-6H2,1-4H3,(H,17,22)
InChIKeyRUGCCINULAWWGH-UHFFFAOYSA-N
XLogP2.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 87428171) is methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2cnc(Cl)nc2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RUGCCINULAWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-15(2,3)24-14(22)17-5-6-20-10(12(21)23-4)7-9-8-18-13(16)19-11(9)20/h7-8H,5-6H2,1-4H3,(H,17,22).
What are the key properties of methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 354.79 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 87428171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).