N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C36H43N11O4 — CID 68921523

About N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 68921523) has the molecular formula C36H43N11O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 68921523
• Molecular Formula: C36H43N11O4
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.35
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H43N11O4/c1-2-29(48)43-27-15-28(32(50)31(27)49)47-20-40-30-33(39-17-21-7-9-22(10-8-21)26-6-4-3-5-23(26)16-37)44-35(45-34(30)47)46-14-12-25(19-46)42-36(51)41-24-11-13-38-18-24/h3-10,20,24-25,27-28,31-32,38,49-50H,2,11-15,17-19H2,1H3,(H,43,48)(H,39,44,45)(H2,41,42,51)/t24-,25-,27+,28-,31-,32+/m1/s1
• InChIKey: KMYOMJLZCDLNGU-BJIRQDFPSA-N
• XLogP: 1.78
• TPSA: 205.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 68921523) is N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is KMYOMJLZCDLNGU-BJIRQDFPSA-N. The full InChI is InChI=1S/C36H43N11O4/c1-2-29(48)43-27-15-28(32(50)31(27)49)47-20-40-30-33(39-17-21-7-9-22(10-8-21)26-6-4-3-5-23(26)16-37)44-35(45-34(30)47)46-14-12-25(19-46)42-36(51)41-24-11-13-38-18-24/h3-10,20,24-25,27-28,31-32,38,49-50H,2,11-15,17-19H2,1H3,(H,43,48)(H,39,44,45)(H2,41,42,51)/t24-,25-,27+,28-,31-,32+/m1/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 693.81 g/mol, XLogP of 1.78, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-[[4-(2-cyanophenyl)phenyl]methylamino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 68921523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).