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

C21H22ClN5O2 — CID 56967691

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4-chlorophenyl)methyl 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(OCc1ccc(Cl)cc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22ClN5O2/c22-15-5-3-14(4-6-15)12-29-21(28)27-10-1-2-17-18(27)8-11-26(17)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13,17-18H,1-2,8,10-12H2,(H,23,24,25)
InChIKeySNHWZVVLJFHUBP-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.99
Rot. Bonds3

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

(4-chlorophenyl)methyl 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 56967691) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 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 Name(4-chlorophenyl)methyl 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 CID56967691
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(4-chlorophenyl)methyl 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(OCc1ccc(Cl)cc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H22ClN5O2/c22-15-5-3-14(4-6-15)12-29-21(28)27-10-1-2-17-18(27)8-11-26(17)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13,17-18H,1-2,8,10-12H2,(H,23,24,25)
InChIKeySNHWZVVLJFHUBP-UHFFFAOYSA-N
XLogP3.99
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 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 (4-chlorophenyl)methyl 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 56967691) is (4-chlorophenyl)methyl 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 (4-chlorophenyl)methyl 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 (4-chlorophenyl)methyl 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(OCc1ccc(Cl)cc1)N1CCCC2C1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of (4-chlorophenyl)methyl 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 SNHWZVVLJFHUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-15-5-3-14(4-6-15)12-29-21(28)27-10-1-2-17-18(27)8-11-26(17)20-16-7-9-23-19(16)24-13-25-20/h3-7,9,13,17-18H,1-2,8,10-12H2,(H,23,24,25).
What are the key properties of (4-chlorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
(4-chlorophenyl)methyl 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 411.89 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 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 56967691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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