N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C25H30F6N4O5 — CID 155825919

IUPACN-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1
InChIInChI=1S/C21H28N4O.2C2HF3O2/c1-2-5-18(6-3-1)7-14-25-15-8-19-21(17-25,10-16-26-19)9-13-24-20-22-11-4-12-23-20;2*3-2(4,5)1(6)7/h1-6,11-12,19H,7-10,13-17H2,(H,22,23,24);2*(H,6,7)/t19-,21+;;/m1../s1
InChIKeyYKDPWROZXYQZKJ-NPGCWXMXSA-N
MW580.53 g/mol
LogP4.27
Rot. Bonds7

About N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825919) has the molecular formula C25H30F6N4O5 and a molecular weight of 580.53 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825919
Molecular FormulaC25H30F6N4O5
Molecular Weight580.53 g/mol
Exact Mass580.21
IUPAC NameN-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1
InChIInChI=1S/C21H28N4O.2C2HF3O2/c1-2-5-18(6-3-1)7-14-25-15-8-19-21(17-25,10-16-26-19)9-13-24-20-22-11-4-12-23-20;2*3-2(4,5)1(6)7/h1-6,11-12,19H,7-10,13-17H2,(H,22,23,24);2*(H,6,7)/t19-,21+;;/m1../s1
InChIKeyYKDPWROZXYQZKJ-NPGCWXMXSA-N
XLogP4.27
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825919) is N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1.
What is the InChIKey of N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YKDPWROZXYQZKJ-NPGCWXMXSA-N. The full InChI is InChI=1S/C21H28N4O.2C2HF3O2/c1-2-5-18(6-3-1)7-14-25-15-8-19-21(17-25,10-16-26-19)9-13-24-20-22-11-4-12-23-20;2*3-2(4,5)1(6)7/h1-6,11-12,19H,7-10,13-17H2,(H,22,23,24);2*(H,6,7)/t19-,21+;;/m1../s1.
What are the key properties of N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).