4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

C14H19N5 — CID 171359684

IUPAC4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN1CCC2CN(c3ncnc4[nH]ccc34)CC2C1
InChIInChI=1S/C14H19N5/c1-18-5-3-10-7-19(8-11(10)6-18)14-12-2-4-15-13(12)16-9-17-14/h2,4,9-11H,3,5-8H2,1H3,(H,15,16,17)
InChIKeyRTEPKWWBHPOOLF-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.35
Rot. Bonds1

About 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 171359684) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID171359684
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN1CCC2CN(c3ncnc4[nH]ccc34)CC2C1
InChIInChI=1S/C14H19N5/c1-18-5-3-10-7-19(8-11(10)6-18)14-12-2-4-15-13(12)16-9-17-14/h2,4,9-11H,3,5-8H2,1H3,(H,15,16,17)
InChIKeyRTEPKWWBHPOOLF-UHFFFAOYSA-N
XLogP1.35
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 171359684) is 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is CN1CCC2CN(c3ncnc4[nH]ccc34)CC2C1.
What is the InChIKey of 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is RTEPKWWBHPOOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-18-5-3-10-7-19(8-11(10)6-18)14-12-2-4-15-13(12)16-9-17-14/h2,4,9-11H,3,5-8H2,1H3,(H,15,16,17).
What are the key properties of 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 257.34 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171359684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).