(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C53H68N16O — CID 126596174

IUPAC(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCCNc1nc(N)nc2ccn(CC3CCCC(CC4CC4CNc4nc(N)nc5ccn(Cc6cccc(CCC[C@@H](CCO)Nc7nc(N)nc8ccn(Cc9ccncc9)c78)c6)c45)C3)c12
InChIInChI=1S/C53H68N16O/c1-2-3-19-58-48-45-42(61-51(54)64-48)15-23-68(45)33-38-11-5-9-36(27-38)28-39-29-40(39)30-59-49-46-43(62-52(55)65-49)16-24-69(46)32-37-10-4-7-34(26-37)8-6-12-41(18-25-70)60-50-47-44(63-53(56)66-50)17-22-67(47)31-35-13-20-57-21-14-35/h4,7,10,13-17,20-24,26,36,38-41,70H,2-3,5-6,8-9,11-12,18-19,25,27-33H2,1H3,(H3,54,58,61,64)(H3,55,59,62,65)(H3,56,60,63,66)/t36?,38?,39?,40?,41-/m0/s1
InChIKeyDCRAFONSVWYARR-AHORXRSJSA-N
MW945.24 g/mol
LogP8.50
Rot. Bonds23

About (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 126596174) has the molecular formula C53H68N16O and a molecular weight of 945.24 g/mol. Its IUPAC name is (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID126596174
Molecular FormulaC53H68N16O
Molecular Weight945.24 g/mol
Exact Mass944.58
IUPAC Name(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCCNc1nc(N)nc2ccn(CC3CCCC(CC4CC4CNc4nc(N)nc5ccn(Cc6cccc(CCC[C@@H](CCO)Nc7nc(N)nc8ccn(Cc9ccncc9)c78)c6)c45)C3)c12
InChIInChI=1S/C53H68N16O/c1-2-3-19-58-48-45-42(61-51(54)64-48)15-23-68(45)33-38-11-5-9-36(27-38)28-39-29-40(39)30-59-49-46-43(62-52(55)65-49)16-24-69(46)32-37-10-4-7-34(26-37)8-6-12-41(18-25-70)60-50-47-44(63-53(56)66-50)17-22-67(47)31-35-13-20-57-21-14-35/h4,7,10,13-17,20-24,26,36,38-41,70H,2-3,5-6,8-9,11-12,18-19,25,27-33H2,1H3,(H3,54,58,61,64)(H3,55,59,62,65)(H3,56,60,63,66)/t36?,38?,39?,40?,41-/m0/s1
InChIKeyDCRAFONSVWYARR-AHORXRSJSA-N
XLogP8.50
TPSA239.40 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.24
LogP ≤ 58.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 126596174) is (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCCNc1nc(N)nc2ccn(CC3CCCC(CC4CC4CNc4nc(N)nc5ccn(Cc6cccc(CCC[C@@H](CCO)Nc7nc(N)nc8ccn(Cc9ccncc9)c78)c6)c45)C3)c12.
What is the InChIKey of (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is DCRAFONSVWYARR-AHORXRSJSA-N. The full InChI is InChI=1S/C53H68N16O/c1-2-3-19-58-48-45-42(61-51(54)64-48)15-23-68(45)33-38-11-5-9-36(27-38)28-39-29-40(39)30-59-49-46-43(62-52(55)65-49)16-24-69(46)32-37-10-4-7-34(26-37)8-6-12-41(18-25-70)60-50-47-44(63-53(56)66-50)17-22-67(47)31-35-13-20-57-21-14-35/h4,7,10,13-17,20-24,26,36,38-41,70H,2-3,5-6,8-9,11-12,18-19,25,27-33H2,1H3,(H3,54,58,61,64)(H3,55,59,62,65)(H3,56,60,63,66)/t36?,38?,39?,40?,41-/m0/s1.
What are the key properties of (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?
(3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 945.24 g/mol, XLogP of 8.50, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[3-[[2-amino-4-[[2-[[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]cyclohexyl]methyl]cyclopropyl]methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-3-[[2-amino-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 126596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).