N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C20H19F2N5O3 — CID 159301847

About N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 159301847) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• PubChem CID: 159301847
• Molecular Formula: C20H19F2N5O3
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.15
• IUPAC Name: N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1cc(F)ccc1F)C1=NCc2ncnc(N[C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c21
• InChI: InChI=1S/C20H19F2N5O3/c21-9-1-2-12(22)8(3-9)5-24-20(30)16-14-13(6-23-16)25-7-26-19(14)27-15-10-4-11(10)17(28)18(15)29/h1-3,7,10-11,15,17-18,28-29H,4-6H2,(H,24,30)(H,25,26,27)/t10-,11+,15+,17+,18-/m0/s1
• InChIKey: PZICISIFGQRFQQ-FWKYMZMFSA-N
• XLogP: 0.53
• TPSA: 119.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 159301847) is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is O=C(NCc1cc(F)ccc1F)C1=NCc2ncnc(N[C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c21.

What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

The InChIKey is PZICISIFGQRFQQ-FWKYMZMFSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-9-1-2-12(22)8(3-9)5-24-20(30)16-14-13(6-23-16)25-7-26-19(14)27-15-10-4-11(10)17(28)18(15)29/h1-3,7,10-11,15,17-18,28-29H,4-6H2,(H,24,30)(H,25,26,27)/t10-,11+,15+,17+,18-/m0/s1.

What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 159301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).