[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone

C37H49N17O3 — CID 178030894

IUPAC[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)CC5)CC4)nc(N)nc32)c1C
InChIInChI=1S/C37H49N17O3/c1-23-18-41-27(24(2)29(23)56-3)21-54-22-44-28-31(45-35(39)48-32(28)54)40-6-9-50-10-12-51(13-11-50)33(55)25-4-7-52(8-5-25)36-46-30(26-19-42-34(38)43-20-26)47-37(49-36)53-14-16-57-17-15-53/h18-20,22,25H,4-17,21H2,1-3H3,(H2,38,42,43)(H3,39,40,45,48)
InChIKeyDBYQYRDBHYZXGN-UHFFFAOYSA-N
MW779.91 g/mol
LogP1.01
Rot. Bonds11

About [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone

[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone (PubChem CID 178030894) has the molecular formula C37H49N17O3 and a molecular weight of 779.91 g/mol. Its IUPAC name is [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone
PubChem CID178030894
Molecular FormulaC37H49N17O3
Molecular Weight779.91 g/mol
Exact Mass779.42
IUPAC Name[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)CC5)CC4)nc(N)nc32)c1C
InChIInChI=1S/C37H49N17O3/c1-23-18-41-27(24(2)29(23)56-3)21-54-22-44-28-31(45-35(39)48-32(28)54)40-6-9-50-10-12-51(13-11-50)33(55)25-4-7-52(8-5-25)36-46-30(26-19-42-34(38)43-20-26)47-37(49-36)53-14-16-57-17-15-53/h18-20,22,25H,4-17,21H2,1-3H3,(H2,38,42,43)(H3,39,40,45,48)
InChIKeyDBYQYRDBHYZXGN-UHFFFAOYSA-N
XLogP1.01
TPSA233.50 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone
CID 178031117
4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]phenol
CID 142743814
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 63032394
N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]-N-methylmorpholine-4-carboxamide
CID 172901067
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone
CID 59311543
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]morpholine
CID 171130228
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-(oxan-4-yl)pyrido[2,3-d]pyrimidin-5-one
CID 58278633
9-cyclohexyl-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 117084130
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone (CID 178030894) is [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone is COc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)CC5)CC4)nc(N)nc32)c1C.
What is the InChIKey of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone?
The InChIKey is DBYQYRDBHYZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N17O3/c1-23-18-41-27(24(2)29(23)56-3)21-54-22-44-28-31(45-35(39)48-32(28)54)40-6-9-50-10-12-51(13-11-50)33(55)25-4-7-52(8-5-25)36-46-30(26-19-42-34(38)43-20-26)47-37(49-36)53-14-16-57-17-15-53/h18-20,22,25H,4-17,21H2,1-3H3,(H2,38,42,43)(H3,39,40,45,48).
What are the key properties of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone?
[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone has a molecular weight of 779.91 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 178030894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).