[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C25H27N9O2S — CID 121357804

About [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 121357804) has the molecular formula C25H27N9O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 121357804
• Molecular Formula: C25H27N9O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
• InChI: InChI=1S/C25H27N9O2S/c1-33-13-18(11-29-33)16-3-2-4-17(7-16)21-28-12-20(22(30-21)27-10-15-8-26-9-15)23-31-32-24(37-23)25(36)34-6-5-19(35)14-34/h2-4,7,11-13,15,19,26,35H,5-6,8-10,14H2,1H3,(H,27,28,30)/t19-/m1/s1
• InChIKey: VTUODBRBWHKXAG-LJQANCHMSA-N
• XLogP: 1.90
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 121357804) is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The canonical SMILES for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1.

What is the InChIKey of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

The InChIKey is VTUODBRBWHKXAG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N9O2S/c1-33-13-18(11-29-33)16-3-2-4-17(7-16)21-28-12-20(22(30-21)27-10-15-8-26-9-15)23-31-32-24(37-23)25(36)34-6-5-19(35)14-34/h2-4,7,11-13,15,19,26,35H,5-6,8-10,14H2,1H3,(H,27,28,30)/t19-/m1/s1.

What are the key properties of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?

[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 517.62 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 121357804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).