N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C37H42N10O4 — CID 24771618

About N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 24771618) has the molecular formula C37H42N10O4 and a molecular weight of 690.81 g/mol. Its IUPAC name is N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 24771618
• Molecular Formula: C37H42N10O4
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.34
• IUPAC Name: N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@H](NC(=O)Nc5ccncc5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H42N10O4/c1-2-30(48)43-28-19-29(33(50)32(28)49)47-22-40-31-34(39-20-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)44-36(45-35(31)47)46-18-15-26(21-46)42-37(51)41-25-13-16-38-17-14-25/h3-14,16-17,22,26-29,32-33,49-50H,2,15,18-21H2,1H3,(H,43,48)(H,39,44,45)(H2,38,41,42,51)/t26-,28-,29?,32+,33-/m0/s1
• InChIKey: UQDXIACDXXKFNU-CQXBUJHRSA-N
• XLogP: 3.43
• TPSA: 182.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 24771618) is N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@H](NC(=O)Nc5ccncc5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is UQDXIACDXXKFNU-CQXBUJHRSA-N. The full InChI is InChI=1S/C37H42N10O4/c1-2-30(48)43-28-19-29(33(50)32(28)49)47-22-40-31-34(39-20-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)44-36(45-35(31)47)46-18-15-26(21-46)42-37(51)41-25-13-16-38-17-14-25/h3-14,16-17,22,26-29,32-33,49-50H,2,15,18-21H2,1H3,(H,43,48)(H,39,44,45)(H2,38,41,42,51)/t26-,28-,29?,32+,33-/m0/s1.

What are the key properties of N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 690.81 g/mol, XLogP of 3.43, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 24771618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).