2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride

C22H26ClF3N8O — CID 175865743

About 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride

2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride (PubChem CID 175865743) has the molecular formula C22H26ClF3N8O and a molecular weight of 510.95 g/mol. Its IUPAC name is 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
• PubChem CID: 175865743
• Molecular Formula: C22H26ClF3N8O
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
• SMILES: C[C@@H](Nc1nc(NC(=O)CN)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C22H25F3N8O.ClH/c1-12(13-6-14(22(23,24)25)8-15(27)7-13)29-20-16-9-18(33-4-2-3-5-33)28-11-17(16)30-21(32-20)31-19(34)10-26;/h6-9,11-12H,2-5,10,26-27H2,1H3,(H2,29,30,31,32,34);1H/t12-;/m1./s1
• InChIKey: WSTXACZNUHFOKL-UTONKHPSSA-N
• XLogP: 3.72
• TPSA: 135.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride?

The IUPAC name of 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride (CID 175865743) is 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride?

The canonical SMILES for 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride is C[C@@H](Nc1nc(NC(=O)CN)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride?

The InChIKey is WSTXACZNUHFOKL-UTONKHPSSA-N. The full InChI is InChI=1S/C22H25F3N8O.ClH/c1-12(13-6-14(22(23,24)25)8-15(27)7-13)29-20-16-9-18(33-4-2-3-5-33)28-11-17(16)30-21(32-20)31-19(34)10-26;/h6-9,11-12H,2-5,10,26-27H2,1H3,(H2,29,30,31,32,34);1H/t12-;/m1./s1.

What are the key properties of 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride?

2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride has a molecular weight of 510.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 175865743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).