tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C47H58N14O8 — CID 175949200

About tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 175949200) has the molecular formula C47H58N14O8 and a molecular weight of 947.07 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
• PubChem CID: 175949200
• Molecular Formula: C47H58N14O8
• Molecular Weight: 947.07 g/mol
• Exact Mass: 946.46
• IUPAC Name: tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
• SMILES: COCCOc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3n2)cn1.COCCOc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cn1
• InChI: InChI=1S/C26H33N7O5.C21H25N7O3/c1-26(2,3)38-25(35)33-9-5-6-17(14-33)31-24-22-21(29-15-30-24)18(23(27)34)12-19(32-22)16-7-8-20(28-13-16)37-11-10-36-4;1-30-7-8-31-17-5-4-13(10-24-17)16-9-15(20(22)29)18-19(28-16)21(26-12-25-18)27-14-3-2-6-23-11-14/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3,(H2,27,34)(H,29,30,31);4-5,9-10,12,14,23H,2-3,6-8,11H2,1H3,(H2,22,29)(H,25,26,27)/t17-;14-/m00/s1
• InChIKey: OBANEZJOAQSALX-RHJCVVSCSA-N
• XLogP: 4.40
• TPSA: 291.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?

The IUPAC name of tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 175949200) is tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

What is the SMILES notation for tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?

The canonical SMILES for tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is COCCOc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3n2)cn1.COCCOc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cn1.

What is the InChIKey of tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?

The InChIKey is OBANEZJOAQSALX-RHJCVVSCSA-N. The full InChI is InChI=1S/C26H33N7O5.C21H25N7O3/c1-26(2,3)38-25(35)33-9-5-6-17(14-33)31-24-22-21(29-15-30-24)18(23(27)34)12-19(32-22)16-7-8-20(28-13-16)37-11-10-36-4;1-30-7-8-31-17-5-4-13(10-24-17)16-9-15(20(22)29)18-19(28-16)21(26-12-25-18)27-14-3-2-6-23-11-14/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3,(H2,27,34)(H,29,30,31);4-5,9-10,12,14,23H,2-3,6-8,11H2,1H3,(H2,22,29)(H,25,26,27)/t17-;14-/m00/s1.

What are the key properties of tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?

tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 947.07 g/mol, XLogP of 4.40, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[8-carbamoyl-6-[6-(2-methoxyethoxy)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;6-[6-(2-methoxyethoxy)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 175949200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).