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

C19H20ClFN6O3 — CID 160712370

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

N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 160712370) has the molecular formula C19H20ClFN6O3 and a molecular weight of 434.86 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• PubChem CID: 160712370
• Molecular Formula: C19H20ClFN6O3
• Molecular Weight: 434.86 g/mol
• Exact Mass: 434.13
• IUPAC Name: N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• SMILES: CN(Cc1cc(F)cnc1Cl)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
• InChI: InChI=1S/C19H20ClFN6O3/c1-27(7-9-4-10(21)5-23-17(9)20)19(30)15-14-12(6-22-15)24-8-25-18(14)26-11-2-3-13(28)16(11)29/h4-5,8,11,13,16,28-29H,2-3,6-7H2,1H3,(H,24,25,26)/t11-,13-,16+/m1/s1
• InChIKey: JGMYMKVNVQCBDU-KFNAQCHYSA-N
• XLogP: 0.92
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.86
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 160712370) is N-[(2-chloro-5-fluoro-3-pyridinyl)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-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is CN(Cc1cc(F)cnc1Cl)C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.

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

The InChIKey is JGMYMKVNVQCBDU-KFNAQCHYSA-N. The full InChI is InChI=1S/C19H20ClFN6O3/c1-27(7-9-4-10(21)5-23-17(9)20)19(30)15-14-12(6-22-15)24-8-25-18(14)26-11-2-3-13(28)16(11)29/h4-5,8,11,13,16,28-29H,2-3,6-7H2,1H3,(H,24,25,26)/t11-,13-,16+/m1/s1.

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

N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 434.86 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 160712370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).