N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 155840549

About N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840549) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840549
• Molecular Formula: C21H28F6N4O6
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2OC[C@@H]3CCN(CC4CCOC4)C[C@@H]32)nc1
• InChI: InChI=1S/C17H26N4O2.2C2HF3O2/c1-4-18-17(19-5-1)20-8-16-15-10-21(6-2-14(15)12-23-16)9-13-3-7-22-11-13;2*3-2(4,5)1(6)7/h1,4-5,13-16H,2-3,6-12H2,(H,18,19,20);2*(H,6,7)/t13?,14-,15-,16+;;/m0../s1
• InChIKey: ADOCJRVMEGQXIO-XZVUOSPISA-N
• XLogP: 2.53
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155840549) is N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2OC[C@@H]3CCN(CC4CCOC4)C[C@@H]32)nc1.

What is the InChIKey of N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ADOCJRVMEGQXIO-XZVUOSPISA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-4-18-17(19-5-1)20-8-16-15-10-21(6-2-14(15)12-23-16)9-13-3-7-22-11-13;2*3-2(4,5)1(6)7/h1,4-5,13-16H,2-3,6-12H2,(H,18,19,20);2*(H,6,7)/t13?,14-,15-,16+;;/m0../s1.

What are the key properties of N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).