5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine

C45H51F2N15O4 — CID 88925583

IUPAC5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCC(F)(F)CC2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12.C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2[nH]c(-c3ccc4[nH]c(=O)[nH]c4c3)nc2n1
InChIInChI=1S/C23H25F2N7O.C22H26N8O3/c1-14-13-33-12-11-32(14)21-18-20(29-22(30-21)31-9-6-23(24,25)7-10-31)28-19(27-18)16-3-2-4-17-15(16)5-8-26-17;1-12-10-32-7-5-29(12)20-17-19(27-21(28-20)30-6-8-33-11-13(30)2)26-18(25-17)14-3-4-15-16(9-14)24-22(31)23-15/h2-5,8,14,26H,6-7,9-13H2,1H3,(H,27,28,29,30);3-4,9,12-13H,5-8,10-11H2,1-2H3,(H2,23,24,31)(H,25,26,27,28)/t14-;12-,13-/m00/s1
InChIKeyWIAMZSDNGITXDV-OJQHWLQESA-N
MW904.00 g/mol
LogP5.60
Rot. Bonds6

About 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine

5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine (PubChem CID 88925583) has the molecular formula C45H51F2N15O4 and a molecular weight of 904.00 g/mol. Its IUPAC name is 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine.

Molecular Properties

Compound Name5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
PubChem CID88925583
Molecular FormulaC45H51F2N15O4
Molecular Weight904.00 g/mol
Exact Mass903.42
IUPAC Name5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCC(F)(F)CC2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12.C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2[nH]c(-c3ccc4[nH]c(=O)[nH]c4c3)nc2n1
InChIInChI=1S/C23H25F2N7O.C22H26N8O3/c1-14-13-33-12-11-32(14)21-18-20(29-22(30-21)31-9-6-23(24,25)7-10-31)28-19(27-18)16-3-2-4-17-15(16)5-8-26-17;1-12-10-32-7-5-29(12)20-17-19(27-21(28-20)30-6-8-33-11-13(30)2)26-18(25-17)14-3-4-15-16(9-14)24-22(31)23-15/h2-5,8,14,26H,6-7,9-13H2,1H3,(H,27,28,29,30);3-4,9,12-13H,5-8,10-11H2,1-2H3,(H2,23,24,31)(H,25,26,27,28)/t14-;12-,13-/m00/s1
InChIKeyWIAMZSDNGITXDV-OJQHWLQESA-N
XLogP5.60
TPSA214.01 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine?
The IUPAC name of 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine (CID 88925583) is 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine.
What is the SMILES notation for 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine?
The canonical SMILES for 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCC(F)(F)CC2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12.C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2[nH]c(-c3ccc4[nH]c(=O)[nH]c4c3)nc2n1.
What is the InChIKey of 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine?
The InChIKey is WIAMZSDNGITXDV-OJQHWLQESA-N. The full InChI is InChI=1S/C23H25F2N7O.C22H26N8O3/c1-14-13-33-12-11-32(14)21-18-20(29-22(30-21)31-9-6-23(24,25)7-10-31)28-19(27-18)16-3-2-4-17-15(16)5-8-26-17;1-12-10-32-7-5-29(12)20-17-19(27-21(28-20)30-6-8-33-11-13(30)2)26-18(25-17)14-3-4-15-16(9-14)24-22(31)23-15/h2-5,8,14,26H,6-7,9-13H2,1H3,(H,27,28,29,30);3-4,9,12-13H,5-8,10-11H2,1-2H3,(H2,23,24,31)(H,25,26,27,28)/t14-;12-,13-/m00/s1.
What are the key properties of 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine?
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine has a molecular weight of 904.00 g/mol, XLogP of 5.60, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine is sourced from PubChem (CID 88925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).