2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C17H20F3N7O2 — CID 119057324

About 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 119057324) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 119057324
• Molecular Formula: C17H20F3N7O2
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1cnc(C(F)(F)F)nc1)CC2
• InChI: InChI=1S/C17H20F3N7O2/c1-10(9-28)25-15-23-7-12-2-3-27(8-13(12)26-15)16(29)24-6-11-4-21-14(22-5-11)17(18,19)20/h4-5,7,10,28H,2-3,6,8-9H2,1H3,(H,24,29)(H,23,25,26)/t10-/m0/s1
• InChIKey: UJOQJFCKLWLXII-JTQLQIEISA-N
• XLogP: 1.35
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 119057324) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1cnc(C(F)(F)F)nc1)CC2.

What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is UJOQJFCKLWLXII-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F3N7O2/c1-10(9-28)25-15-23-7-12-2-3-27(8-13(12)26-15)16(29)24-6-11-4-21-14(22-5-11)17(18,19)20/h4-5,7,10,28H,2-3,6,8-9H2,1H3,(H,24,29)(H,23,25,26)/t10-/m0/s1.

What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 119057324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).