pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

C20H22N6O2 — CID 56967634

IUPACpyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1cccnc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22N6O2/c27-20(28-12-14-3-1-7-21-11-14)26-9-2-4-16-17(26)6-10-25(16)19-15-5-8-22-18(15)23-13-24-19/h1,3,5,7-8,11,13,16-17H,2,4,6,9-10,12H2,(H,22,23,24)
InChIKeyQFFPTGLUHBTHSM-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.73
Rot. Bonds3

About pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (PubChem CID 56967634) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
PubChem CID56967634
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Namepyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESO=C(OCc1cccnc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22N6O2/c27-20(28-12-14-3-1-7-21-11-14)26-9-2-4-16-17(26)6-10-25(16)19-15-5-8-22-18(15)23-13-24-19/h1,3,5,7-8,11,13,16-17H,2,4,6,9-10,12H2,(H,22,23,24)
InChIKeyQFFPTGLUHBTHSM-UHFFFAOYSA-N
XLogP2.73
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (CID 56967634) is pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is O=C(OCc1cccnc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The InChIKey is QFFPTGLUHBTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-20(28-12-14-3-1-7-21-11-14)26-9-2-4-16-17(26)6-10-25(16)19-15-5-8-22-18(15)23-13-24-19/h1,3,5,7-8,11,13,16-17H,2,4,6,9-10,12H2,(H,22,23,24).
What are the key properties of pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 56967634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).