6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one

C22H25N5O3 — CID 156783291

About 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 156783291) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 156783291
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3c(c2)CCNC3=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H25N5O3/c23-20-16-6-8-27(21(16)26-11-25-20)17-10-14(18(28)19(17)29)3-1-12-2-4-15-13(9-12)5-7-24-22(15)30/h2,4,6,8-9,11,14,17-19,28-29H,1,3,5,7,10H2,(H,24,30)(H2,23,25,26)/t14-,17+,18+,19-/m0/s1
• InChIKey: IVGAILJJJNBVRZ-PIKADFDJSA-N
• XLogP: 1.22
• TPSA: 126.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 156783291) is 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3c(c2)CCNC3=O)[C@@H](O)[C@H]1O.

What is the InChIKey of 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is IVGAILJJJNBVRZ-PIKADFDJSA-N. The full InChI is InChI=1S/C22H25N5O3/c23-20-16-6-8-27(21(16)26-11-25-20)17-10-14(18(28)19(17)29)3-1-12-2-4-15-13(9-12)5-7-24-22(15)30/h2,4,6,8-9,11,14,17-19,28-29H,1,3,5,7,10H2,(H,24,30)(H2,23,25,26)/t14-,17+,18+,19-/m0/s1.

What are the key properties of 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 407.47 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 156783291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).