2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H23Cl2N7O3 — CID 59275790

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59275790) has the molecular formula C21H23Cl2N7O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 59275790
• Molecular Formula: C21H23Cl2N7O3
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: C[C@H](CO)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
• InChI: InChI=1S/C21H23Cl2N7O3/c1-12(11-31)26-21(32)29-9-14-16(10-29)27-20(24)28-19(14)18-15(23)7-13(22)8-17(18)33-6-5-30-4-2-3-25-30/h2-4,7-8,12,31H,5-6,9-11H2,1H3,(H,26,32)(H2,24,27,28)/t12-/m1/s1
• InChIKey: XAVOUBGUAHVPDU-GFCCVEGCSA-N
• XLogP: 2.71
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59275790) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is C[C@H](CO)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1.

What is the InChIKey of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is XAVOUBGUAHVPDU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23Cl2N7O3/c1-12(11-31)26-21(32)29-9-14-16(10-29)27-20(24)28-19(14)18-15(23)7-13(22)8-17(18)33-6-5-30-4-2-3-25-30/h2-4,7-8,12,31H,5-6,9-11H2,1H3,(H,26,32)(H2,24,27,28)/t12-/m1/s1.

What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59275790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).