ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate

C19H25ClN4O4 — CID 87095976

IUPACethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Cl)c12
InChIInChI=1S/C19H25ClN4O4/c1-5-27-17(25)13-10-24(16-14(13)15(20)21-11-22-16)12-6-8-23(9-7-12)18(26)28-19(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyVNJDJPXQHORMSK-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.83
Rot. Bonds3

About ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 87095976) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID87095976
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Nameethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Cl)c12
InChIInChI=1S/C19H25ClN4O4/c1-5-27-17(25)13-10-24(16-14(13)15(20)21-11-22-16)12-6-8-23(9-7-12)18(26)28-19(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyVNJDJPXQHORMSK-UHFFFAOYSA-N
XLogP3.83
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 87095976) is ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Cl)c12.
What is the InChIKey of ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is VNJDJPXQHORMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-5-27-17(25)13-10-24(16-14(13)15(20)21-11-22-16)12-6-8-23(9-7-12)18(26)28-19(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 87095976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).