1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C21H21Cl2N9O3 — CID 118540118

About 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540118) has the molecular formula C21H21Cl2N9O3 and a molecular weight of 518.37 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 118540118
• Molecular Formula: C21H21Cl2N9O3
• Molecular Weight: 518.37 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: C[C@H](OC[C@H]1CCOC1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C21H21Cl2N9O3/c1-12(35-11-13-2-5-34-10-13)19-16(9-24-18-7-17(23)30-31(18)19)29-21(33)28-14-6-15(22)20(25-8-14)32-26-3-4-27-32/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H2,28,29,33)/t12-,13-/m0/s1
• InChIKey: SLGQBSGQAMGPFC-STQMWFEESA-N
• XLogP: 3.77
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.37
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540118) is 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is C[C@H](OC[C@H]1CCOC1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is SLGQBSGQAMGPFC-STQMWFEESA-N. The full InChI is InChI=1S/C21H21Cl2N9O3/c1-12(35-11-13-2-5-34-10-13)19-16(9-24-18-7-17(23)30-31(18)19)29-21(33)28-14-6-15(22)20(25-8-14)32-26-3-4-27-32/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H2,28,29,33)/t12-,13-/m0/s1.

What are the key properties of 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 518.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(1S)-1-[[(3S)-oxolan-3-yl]methoxy]ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).