N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C21H21FN6O3 — CID 158917880

About N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 158917880) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• PubChem CID: 158917880
• Molecular Formula: C21H21FN6O3
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.17
• IUPAC Name: N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• SMILES: CN(Cc1cccc(C#N)c1F)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
• InChI: InChI=1S/C21H21FN6O3/c1-28(9-12-4-2-3-11(7-23)17(12)22)21(31)18-16-14(8-24-18)25-10-26-20(16)27-13-5-6-15(29)19(13)30/h2-4,10,13,15,19,29-30H,5-6,8-9H2,1H3,(H,25,26,27)/t13-,15-,19+/m1/s1
• InChIKey: ARVIKDGXQBBSCM-MUKKUYKPSA-N
• XLogP: 0.74
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The IUPAC name of N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 158917880) is N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is CN(Cc1cccc(C#N)c1F)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.

What is the InChIKey of N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The InChIKey is ARVIKDGXQBBSCM-MUKKUYKPSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-28(9-12-4-2-3-11(7-23)17(12)22)21(31)18-16-14(8-24-18)25-10-26-20(16)27-13-5-6-15(29)19(13)30/h2-4,10,13,15,19,29-30H,5-6,8-9H2,1H3,(H,25,26,27)/t13-,15-,19+/m1/s1.

What are the key properties of N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 158917880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).