(2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid

C29H27FN4O3S — CID 163682008

About (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid

(2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid (PubChem CID 163682008) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid
• PubChem CID: 163682008
• Molecular Formula: C29H27FN4O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2cc(-c3ccc([C@@H]4CC4S(=O)O)cc3F)nc2n1
• InChI: InChI=1S/C29H27FN4O3S/c1-16-20-5-3-2-4-17(20)10-11-33(16)28(35)24-14-26(18-6-7-18)34-15-25(32-29(34)31-24)21-9-8-19(12-23(21)30)22-13-27(22)38(36)37/h2-5,8-9,12,14-16,18,22,27H,6-7,10-11,13H2,1H3,(H,36,37)/t16-,22+,27?/m1/s1
• InChIKey: JLPKFFPVPVLMME-QNRMIPDCSA-N
• XLogP: 5.25
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid?

The IUPAC name of (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid (CID 163682008) is (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid.

What is the SMILES notation for (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid?

The canonical SMILES for (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2cc(-c3ccc([C@@H]4CC4S(=O)O)cc3F)nc2n1.

What is the InChIKey of (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid?

The InChIKey is JLPKFFPVPVLMME-QNRMIPDCSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-16-20-5-3-2-4-17(20)10-11-33(16)28(35)24-14-26(18-6-7-18)34-15-25(32-29(34)31-24)21-9-8-19(12-23(21)30)22-13-27(22)38(36)37/h2-5,8-9,12,14-16,18,22,27H,6-7,10-11,13H2,1H3,(H,36,37)/t16-,22+,27?/m1/s1.

What are the key properties of (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid?

(2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid has a molecular weight of 530.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-cyclopropyl-7-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-sulfinic acid is sourced from PubChem (CID 163682008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).