tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C30H45N7O6S2 — CID 144812398

About tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 144812398) has the molecular formula C30H45N7O6S2 and a molecular weight of 663.87 g/mol. Its IUPAC name is tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 144812398
• Molecular Formula: C30H45N7O6S2
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.29
• IUPAC Name: tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CC(C)(C)OC=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4(C)C)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C25H35N7O4S2.C5H10O2/c1-25(2)16-30(3)6-7-32(25)14-18-15-37-22-20(27-24(28-21(18)22)31-8-10-36-11-9-31)17-12-19(29-38(5,33)34)23(35-4)26-13-17;1-5(2,3)7-4-6/h12-13,15,29H,6-11,14,16H2,1-5H3;4H,1-3H3
• InChIKey: CXDXEFGXRAYZNQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 144812398) is tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is CC(C)(C)OC=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4(C)C)csc23)cc1NS(C)(=O)=O.

What is the InChIKey of tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is CXDXEFGXRAYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4S2.C5H10O2/c1-25(2)16-30(3)6-7-32(25)14-18-15-37-22-20(27-24(28-21(18)22)31-8-10-36-11-9-31)17-12-19(29-38(5,33)34)23(35-4)26-13-17;1-5(2,3)7-4-6/h12-13,15,29H,6-11,14,16H2,1-5H3;4H,1-3H3.

What are the key properties of tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 663.87 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 144812398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).