(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C23H26ClFN6O2S — CID 90359677

About (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 90359677) has the molecular formula C23H26ClFN6O2S and a molecular weight of 505.02 g/mol. Its IUPAC name is (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 90359677
• Molecular Formula: C23H26ClFN6O2S
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.15
• IUPAC Name: (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: NC(=O)[C@H]1[C@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](SCC(=O)N1CCc3ccc(N)cc3C1)C2
• InChI: InChI=1S/C23H26ClFN6O2S/c24-23-28-8-16(25)22(30-23)29-20-15-6-12(19(20)21(27)33)7-17(15)34-10-18(32)31-4-3-11-1-2-14(26)5-13(11)9-31/h1-2,5,8,12,15,17,19-20H,3-4,6-7,9-10,26H2,(H2,27,33)(H,28,29,30)/t12-,15+,17+,19-,20+/m0/s1
• InChIKey: LNZWDZNXLLSGAK-DXZHPIEPSA-N
• XLogP: 2.46
• TPSA: 127.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 90359677) is (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](SCC(=O)N1CCc3ccc(N)cc3C1)C2.

What is the InChIKey of (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is LNZWDZNXLLSGAK-DXZHPIEPSA-N. The full InChI is InChI=1S/C23H26ClFN6O2S/c24-23-28-8-16(25)22(30-23)29-20-15-6-12(19(20)21(27)33)7-17(15)34-10-18(32)31-4-3-11-1-2-14(26)5-13(11)9-31/h1-2,5,8,12,15,17,19-20H,3-4,6-7,9-10,26H2,(H2,27,33)(H,28,29,30)/t12-,15+,17+,19-,20+/m0/s1.

What are the key properties of (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 90359677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).