N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride

C50H74ClN15O2 — CID 157311183

About N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride (PubChem CID 157311183) has the molecular formula C50H74ClN15O2 and a molecular weight of 952.70 g/mol. Its IUPAC name is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride
• PubChem CID: 157311183
• Molecular Formula: C50H74ClN15O2
• Molecular Weight: 952.70 g/mol
• Exact Mass: 951.58
• IUPAC Name: N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride
• SMILES: CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC(C)(C)O)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC(C)(C)O)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl
• InChI: InChI=1S/2C18H27N5O.C14H19N5.ClH/c2*1-18(2,24)10-23-8-12-6-14(7-13(12)9-23)22(3)17-15-4-5-19-16(15)20-11-21-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;/h2*4-5,11-14,24H,6-10H2,1-3H3,(H,19,20,21);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);1H/t2*12-,13+,14?;9-,10+,11?
• InChIKey: WWBLJFKUYBEKNA-NQBAWPMWSA-N
• XLogP: 5.56
• TPSA: 193.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride?

The IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride (CID 157311183) is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride.

What is the SMILES notation for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride?

The canonical SMILES for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride is CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC(C)(C)O)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(CC(C)(C)O)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl.

What is the InChIKey of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride?

The InChIKey is WWBLJFKUYBEKNA-NQBAWPMWSA-N. The full InChI is InChI=1S/2C18H27N5O.C14H19N5.ClH/c2*1-18(2,24)10-23-8-12-6-14(7-13(12)9-23)22(3)17-15-4-5-19-16(15)20-11-21-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;/h2*4-5,11-14,24H,6-10H2,1-3H3,(H,19,20,21);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);1H/t2*12-,13+,14?;9-,10+,11?;.

What are the key properties of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride?

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride has a molecular weight of 952.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(1-[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-2-ol);hydrochloride is sourced from PubChem (CID 157311183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).