2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N9O4 — CID 154885437

About 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885437) has the molecular formula C24H29F6N9O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885437
• Molecular Formula: C24H29F6N9O4
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.22
• IUPAC Name: 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNc1ccnc(N2CCC(n3cc(CN4CCn5cccc5C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N9.2C2HF3O2/c1-21-19-4-7-22-20(23-19)28-9-5-17(6-10-28)29-14-16(24-25-29)13-26-11-12-27-8-2-3-18(27)15-26;2*3-2(4,5)1(6)7/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3,(H,21,22,23);2*(H,6,7)
• InChIKey: NMUZICVLHSRDTM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 154.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154885437) is 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CNc1ccnc(N2CCC(n3cc(CN4CCn5cccc5C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NMUZICVLHSRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9.2C2HF3O2/c1-21-19-4-7-22-20(23-19)28-9-5-17(6-10-28)29-14-16(24-25-29)13-26-11-12-27-8-2-3-18(27)15-26;2*3-2(4,5)1(6)7/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3,(H,21,22,23);2*(H,6,7).

What are the key properties of 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).