5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

C20H23F2N7O — CID 86302908

IUPAC5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4CC(F)(F)C[C@@H]4C3)n2)cn1
InChIInChI=1S/C20H23F2N7O/c21-20(22)3-11-7-28(8-12(11)4-20)19-26-16(13-5-24-18(23)25-6-13)2-17(27-19)29-9-15-1-14(29)10-30-15/h2,5-6,11-12,14-15H,1,3-4,7-10H2,(H2,23,24,25)/t11-,12+,14-,15-/m0/s1
InChIKeyBUKPQFLVVNDXES-NEBZKDRISA-N
MW415.45 g/mol
LogP1.97
Rot. Bonds3

About 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 86302908) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID86302908
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4CC(F)(F)C[C@@H]4C3)n2)cn1
InChIInChI=1S/C20H23F2N7O/c21-20(22)3-11-7-28(8-12(11)4-20)19-26-16(13-5-24-18(23)25-6-13)2-17(27-19)29-9-15-1-14(29)10-30-15/h2,5-6,11-12,14-15H,1,3-4,7-10H2,(H2,23,24,25)/t11-,12+,14-,15-/m0/s1
InChIKeyBUKPQFLVVNDXES-NEBZKDRISA-N
XLogP1.97
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 86302908) is 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4CC(F)(F)C[C@@H]4C3)n2)cn1.
What is the InChIKey of 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is BUKPQFLVVNDXES-NEBZKDRISA-N. The full InChI is InChI=1S/C20H23F2N7O/c21-20(22)3-11-7-28(8-12(11)4-20)19-26-16(13-5-24-18(23)25-6-13)2-17(27-19)29-9-15-1-14(29)10-30-15/h2,5-6,11-12,14-15H,1,3-4,7-10H2,(H2,23,24,25)/t11-,12+,14-,15-/m0/s1.
What are the key properties of 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 415.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 86302908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).