[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C24H30F3N7O3 — CID 57495356

About [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 57495356) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 57495356
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C24H30F3N7O3/c1-31-7-9-32(10-8-31)23(35)34-5-3-17(13-34)37-21-18-14-33(6-4-20(18)29-15-30-21)16-11-19(24(25,26)27)22(36-2)28-12-16/h11-12,15,17H,3-10,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: OCABLXUURHAIRP-KRWDZBQOSA-N
• XLogP: 2.28
• TPSA: 87.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 57495356) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is OCABLXUURHAIRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-31-7-9-32(10-8-31)23(35)34-5-3-17(13-34)37-21-18-14-33(6-4-20(18)29-15-30-21)16-11-19(24(25,26)27)22(36-2)28-12-16/h11-12,15,17H,3-10,13-14H2,1-2H3/t17-/m0/s1.

What are the key properties of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 521.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 57495356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).