(5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine

C24H26F2N6O2S — CID 176869160

About (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine

(5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine (PubChem CID 176869160) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine.

Molecular Properties

• Compound Name: (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine
• PubChem CID: 176869160
• Molecular Formula: C24H26F2N6O2S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine
• SMILES: CC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(COC(F)F)CCC5)n3)[S@@](=O)CC4)CC2)nc1
• InChI: InChI=1S/C24H26F2N6O2S/c1-2-4-16-13-27-20(28-14-16)17-5-10-32(11-6-17)23-29-18-7-12-35(33)19(18)21(30-23)31-24(8-3-9-24)15-34-22(25)26/h5,13-14,22H,3,6-12,15H2,1H3,(H,29,30,31)/t35-/m0/s1
• InChIKey: ZCMXJDRSSZAJPY-DHUJRADRSA-N
• XLogP: 3.17
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine?

The IUPAC name of (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine (CID 176869160) is (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine.

What is the SMILES notation for (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine?

The canonical SMILES for (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine is CC#Cc1cnc(C2=CCN(c3nc4c(c(NC5(COC(F)F)CCC5)n3)[S@@](=O)CC4)CC2)nc1.

What is the InChIKey of (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine?

The InChIKey is ZCMXJDRSSZAJPY-DHUJRADRSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-2-4-16-13-27-20(28-14-16)17-5-10-32(11-6-17)23-29-18-7-12-35(33)19(18)21(30-23)31-24(8-3-9-24)15-34-22(25)26/h5,13-14,22H,3,6-12,15H2,1H3,(H,29,30,31)/t35-/m0/s1.

What are the key properties of (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine?

(5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine has a molecular weight of 500.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-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-amine is sourced from PubChem (CID 176869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).