2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid

C26H25F3N8O4 — CID 69055189

About 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid

2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid (PubChem CID 69055189) has the molecular formula C26H25F3N8O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid
• PubChem CID: 69055189
• Molecular Formula: C26H25F3N8O4
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1NC(=O)c2c(cccc2Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H25F3N8O4/c27-26(28,29)16-13-31-25(32-14-4-6-15(7-5-14)37-10-8-30-9-11-37)36-22(16)33-17-2-1-3-18-21(17)24(41)35-19(12-20(38)39)23(40)34-18/h1-7,13,19,30H,8-12H2,(H,34,40)(H,35,41)(H,38,39)(H2,31,32,33,36)/t19-/m0/s1
• InChIKey: GKCWLZFRUPDGQR-IBGZPJMESA-N
• XLogP: 2.92
• TPSA: 160.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid (CID 69055189) is 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)c2c(cccc2Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)NC1=O.

What is the InChIKey of 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid?

The InChIKey is GKCWLZFRUPDGQR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25F3N8O4/c27-26(28,29)16-13-31-25(32-14-4-6-15(7-5-14)37-10-8-30-9-11-37)36-22(16)33-17-2-1-3-18-21(17)24(41)35-19(12-20(38)39)23(40)34-18/h1-7,13,19,30H,8-12H2,(H,34,40)(H,35,41)(H,38,39)(H2,31,32,33,36)/t19-/m0/s1.

What are the key properties of 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid?

2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid has a molecular weight of 570.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid is sourced from PubChem (CID 69055189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).