(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 155826718

IUPAC(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-12(2)20-10-15(16-14(20)5-4-6-21-16)19(3)9-13-7-17-11-18-8-13;2*3-2(4,5)1(6)7/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1
InChIKeyNEAPVIJSPDEJQI-WKXLSLHPSA-N
MW518.46 g/mol
LogP2.82
Rot. Bonds4

About (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)

(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826718) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826718
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-12(2)20-10-15(16-14(20)5-4-6-21-16)19(3)9-13-7-17-11-18-8-13;2*3-2(4,5)1(6)7/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1
InChIKeyNEAPVIJSPDEJQI-WKXLSLHPSA-N
XLogP2.82
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826718) is (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NEAPVIJSPDEJQI-WKXLSLHPSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-12(2)20-10-15(16-14(20)5-4-6-21-16)19(3)9-13-7-17-11-18-8-13;2*3-2(4,5)1(6)7/h7-8,11-12,14-16H,4-6,9-10H2,1-3H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1.
What are the key properties of (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?
(3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-N-methyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).