1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

C70H79N15O5 — CID 59419027

IUPAC1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C70H79N15O5/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+/m0/s1
InChIKeyLYTJDSZTMAFSEO-RPBZAZHESA-N
MW1210.50 g/mol
LogP9.01
Rot. Bonds22

About 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (PubChem CID 59419027) has the molecular formula C70H79N15O5 and a molecular weight of 1210.50 g/mol. Its IUPAC name is 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
PubChem CID59419027
Molecular FormulaC70H79N15O5
Molecular Weight1210.50 g/mol
Exact Mass1209.64
IUPAC Name1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C70H79N15O5/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+/m0/s1
InChIKeyLYTJDSZTMAFSEO-RPBZAZHESA-N
XLogP9.01
TPSA239.34 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.50
LogP ≤ 59.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (CID 59419027) is 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is CCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is LYTJDSZTMAFSEO-RPBZAZHESA-N. The full InChI is InChI=1S/C70H79N15O5/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+/m0/s1.
What are the key properties of 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 1210.50 g/mol, XLogP of 9.01, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 59419027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).