[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone

C25H32F3N5O3 — CID 155686656

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone (PubChem CID 155686656) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone
• PubChem CID: 155686656
• Molecular Formula: C25H32F3N5O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone
• SMILES: Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)[C@@]1(OC(C)C)CCOC1)CC2
• InChI: InChI=1S/C25H32F3N5O3/c1-14(2)36-24(6-8-35-13-24)23(34)33-7-5-21-20(12-33)22(32-16(4)31-21)30-15(3)17-9-18(25(26,27)28)11-19(29)10-17/h9-11,14-15H,5-8,12-13,29H2,1-4H3,(H,30,31,32)/t15-,24-/m1/s1
• InChIKey: UZMFVRHQQWXGRA-OYLFLEFRSA-N
• XLogP: 4.03
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone (CID 155686656) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)[C@@]1(OC(C)C)CCOC1)CC2.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone?

The InChIKey is UZMFVRHQQWXGRA-OYLFLEFRSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-14(2)36-24(6-8-35-13-24)23(34)33-7-5-21-20(12-33)22(32-16(4)31-21)30-15(3)17-9-18(25(26,27)28)11-19(29)10-17/h9-11,14-15H,5-8,12-13,29H2,1-4H3,(H,30,31,32)/t15-,24-/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone has a molecular weight of 507.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone is sourced from PubChem (CID 155686656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).