tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

C28H35N7O3S — CID 176867442

About tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (PubChem CID 176867442) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 176867442
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• SMILES: CC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(CNC(=O)OC(C)(C)C)CCC5)n3)S(=O)CC4)CC2)nc1
• InChI: InChI=1S/C28H35N7O3S/c1-5-7-19-16-29-23(30-17-19)20-8-13-35(14-9-20)25-32-21-10-15-39(37)22(21)24(33-25)34-28(11-6-12-28)18-31-26(36)38-27(2,3)4/h8,16-17H,6,9-15,18H2,1-4H3,(H,31,36)(H,32,33,34)
• InChIKey: XLIDBCXGILJHFO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (CID 176867442) is tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is CC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(CNC(=O)OC(C)(C)C)CCC5)n3)S(=O)CC4)CC2)nc1.

What is the InChIKey of tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is XLIDBCXGILJHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-5-7-19-16-29-23(30-17-19)20-8-13-35(14-9-20)25-32-21-10-15-39(37)22(21)24(33-25)34-28(11-6-12-28)18-31-26(36)38-27(2,3)4/h8,16-17H,6,9-15,18H2,1-4H3,(H,31,36)(H,32,33,34).

What are the key properties of tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 549.70 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[[5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 176867442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).