4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

C26H22FN5O — CID 170448333

IUPAC4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CCC6CNCC65)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H22FN5O/c1-3-15-6-4-7-16-8-5-9-18(21(15)16)23-22(27)24-19(13-29-23)25(31-26(30-24)33-2)32-11-10-17-12-28-14-20(17)32/h1,4-9,13,17,20,28H,10-12,14H2,2H3
InChIKeyZUNUDZGAFAJJCD-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.77
Rot. Bonds3

About 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (PubChem CID 170448333) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
PubChem CID170448333
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CCC6CNCC65)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H22FN5O/c1-3-15-6-4-7-16-8-5-9-18(21(15)16)23-22(27)24-19(13-29-23)25(31-26(30-24)33-2)32-11-10-17-12-28-14-20(17)32/h1,4-9,13,17,20,28H,10-12,14H2,2H3
InChIKeyZUNUDZGAFAJJCD-UHFFFAOYSA-N
XLogP3.77
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (CID 170448333) is 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is C#Cc1cccc2cccc(-c3ncc4c(N5CCC6CNCC65)nc(OC)nc4c3F)c12.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The InChIKey is ZUNUDZGAFAJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-3-15-6-4-7-16-8-5-9-18(21(15)16)23-22(27)24-19(13-29-23)25(31-26(30-24)33-2)32-11-10-17-12-28-14-20(17)32/h1,4-9,13,17,20,28H,10-12,14H2,2H3.
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine has a molecular weight of 439.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170448333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).